CN111952362B - Magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nMethod for constructing crystal structure model - Google Patents
Magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nMethod for constructing crystal structure model Download PDFInfo
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Abstract
The invention discloses a magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nThe method for constructing the crystal structure model comprises the following steps: first, a superlattice is builtMaterial [ GeTe/Sb2Te3]nA surface structure; secondly, selecting a surface structure to perform magnetic atom doping to establish a magnetic atom doped superlattice material [ GeTe/Sb2Te3]nA surface model; thirdly, a superlattice material (GeTe/Sb) doped with magnetic atoms2Te3]nCarrying out structural optimization and static self-consistent calculation on the model; fourthly, calculating to obtain a surface energy band diagram after the magnetic atoms are doped and a surface energy band diagram of the pure superlattice material when the magnetic atoms are not doped; fifthly, obtaining the magnetic atom doped superlattice material GeTe/Sb through comparative analysis2Te3And determining the influence of the doping of the magnetic atoms on the topological insulation performance of the material by the change of the surface energy band structure. By constructing the scheme of introducing the initial superlattice material into different doping elements, the energy band structure diagram can obviously show that the Dirac point of the surface energy band structure of the doped superlattice material is opened, and meanwhile, the energy band is induced to generate a spin-splitting phenomenon.
Description
Technical Field
The invention belongs to the technical field of topological insulating materials, and particularly relates to a magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nThe method for constructing the crystal structure model can regulate and control the superlattice material [ GeTe/Sb ] by doping magnetic atoms2Te3]nTopological insulating property.
Background
Topological insulating materialThe discovery of the novel material state enables people to see a new direction on the realization of quantum computation. The topological insulator cannot generate heat action with the traditional insulator and semiconductor, but researches show that the topological superconductor material discovers a surface state consisting of Majorana Fermi after generating an energy gap, and provides a new direction for realizing topological quantum computation. For the third generation topological insulator material Sb2Te3、Bi2Te3The research of a series of materials plays an important role in the development of topological insulators, and the research of the series of materials has already been carried out to a great deal of relevant research, and because the dirac cone of the surface state of the materials can be observed and proved in experiments and theories due to the six-layer periodic structure of the materials.
The superlattice thin film material is obtained by alternately growing two different semiconductor material thin layers in sequence, the film thickness of each material can be controlled through experimental operation to adjust the material characteristics, and the superlattice thin film material [ GeTe/Sb ] is subjected to Sa Bai Cheng et al in 20122Te3]nFirst principle calculation is carried out, and the calculation shows that when the material considers the spin coupling effect, the surface energy band presents obvious dirac cone shape, and the body energy band is in an insulating state with band gap, and the result shows that the superlattice thin-film material [ GeTe/Sb ] is2Te3]nHas topological insulating property, and further expands the field of topological insulator materials into superlattice thin film materials.
The performance of the topological insulator is mainly determined by the dirac cone of the surface energy band, and the regulation and control of the topological insulator to observe the change of the surface state of the topological insulator can help people to discover a plurality of novel physical phenomena, and how to realize the regulation and control of the surface state of the topological insulator is a great problem to be solved by scientific researchers.
Disclosure of Invention
In view of the above-mentioned deficiencies or needs in the art, it is an object of the present invention to provide a magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nMethod for constructing a model of a crystal structure, in which a scheme for introducing different doping elements into an initial superlattice material is constructedThe belt structure diagram can obviously show that the Dirac point of the surface energy belt structure of the doped superlattice material is opened, the energy belt is simultaneously triggered to generate a self-spinning splitting phenomenon, and especially the energy belt self-spinning splitting of which the splitting size exceeds 100meV can be realized.
To achieve the above objects, according to one aspect of the present invention, there is provided a magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nThe method for constructing the crystal structure model comprises the following steps:
first, a superlattice material [ GeTe/Sb ] is established2Te3]nA surface structure;
secondly, selecting a surface structure to perform magnetic atom doping to establish a magnetic atom doped superlattice material [ GeTe/Sb2Te3]nA surface model;
thirdly, a superlattice material (GeTe/Sb) doped with magnetic atoms2Te3]nCarrying out structural optimization and static self-consistent calculation on the model;
fourthly, calculating to obtain a surface energy band diagram after the magnetic atoms are doped and a surface energy band diagram of the pure superlattice material when the magnetic atoms are not doped;
fifthly, obtaining the superlattice material [ GeTe/Sb ] after the magnetic atoms are doped by contrast analysis2Te3]nAnd determining the influence of the doping of the magnetic atoms on the topological insulation performance of the material by the change of the surface energy band structure.
As a further preferred aspect of the present invention, the first step specifically is: sb2Te3Is superposed with 111 plane of GeTe to establish a direction of Sb2Te3The layered structure is similar in structure, and the lattice constant is selected
The method comprises the steps of establishing a nine-layer periodic structure with a stacking sequence of Te-Sb-Te-Te-Te-Ge-Ge-Te-Te-Te-Sb-by using Material studio software, and then cutting adjacent Te-Te atomic layers to obtain a surface structure, wherein the surface structure is a Te-Ge-Te-Te-Te-Sb-Te-Sb-Te-Sb-Te-nine-layer structure with the stacking sequence, and the Te-Sb-Te-Sb-Te-five-layer structure is called asIt is a quintuplelayer, abbreviated as QL layer.
As a further preferred aspect of the present invention, the second step specifically comprises: and performing supercell expansion on the established surface structure, and performing supercell expansion by times of 2 and 3 in the c direction respectively to obtain supercell structures containing 2 QL layers and 3 QL layers respectively. Then, substituting antimony atoms in one QL layer by using different magnetic atoms to obtain a doped superlattice material [ GeTe/Sb ]2Te3]nAnd (4) surface modeling.
As a further preferable aspect of the present invention, the third step specifically includes: setting plane wave truncation energy to be 500eV, describing ion real and valence electron interaction by a patch plane wave method (PAW), exchanging correlation functional, adopting a PBE method in Generalized Gradient Approximation (GGA), correcting van der Waals molecular force by a DFT-D2 method, and realizing convergence standard of 1 × 10 in self-consistent field-4eV/atom, iterative process energy convergence accuracy of 1 × 10-5eV/atom, setting the k point of the Brillouin zone as the automatic generation by taking a gamma point as the center when the structure is relaxed, and setting the size of a sampling grid as 7 multiplied by 3; the calculation can be carried out in a line-mode form, the path is K-gamma-M, and 30 points are selected among each symmetrical point.
As a further preferred aspect of the invention, the doped superlattice material [ GeTe/Sb2Te3]nThe doping proportion of the number of the magnetic atoms in the surface model is less than 15%.
As a further preferred aspect of the present invention, the superlattice material [ GeTe/Sb ] before and after the magnetic atom doping2Te3]nThe variation of the crystal structure parameters includes: positional fermi level changes, structural changes in density of states, changes in the relationship between conduction and valence bands, and structural changes in the surface energy band.
In a further preferred embodiment of the present invention, the doping pattern of the magnetic atoms in the superlattice structure is substitutional doping and/or interstitial doping.
As a further preferred aspect of the present invention, the magnetic atoms may be doped in [ GeTe/Sb ]2Te3]nIn any seed layer or in any sublayer of the material,or the magnetic atoms may be doped in both sublayers.
As a further preferred aspect of the present invention, the magnetic atoms include at least one of manganese Mn, iron Fe, chromium Cr, nickel Ni, and a rare earth element.
As a further preferred aspect of the present invention, the rare earth element includes one or more of samarium Sm, neodymium Nd, gadolinium Gd, and erbium Er.
Compared with the prior art, the technical scheme of the invention has the advantages that the topological insulator material (i.e. superlattice GeTe/Sb) is formed2Te3]nMaterial), by controlling the specific types of doping elements, the topological insulativity of the material can be effectively adjusted, and a novel magnetic atom doped superlattice [ GeTe/Sb ] is obtained2Te3]nA material. The invention utilizes the doping of the magnetic atoms to regulate and control the performance of the topological insulator, which is a way to effectively improve the performance of the topological insulator, usually selects proper positions and concentrations for doping and is particularly important for experimental research, and the invention utilizes the doping of the magnetic atoms to get rid of the dependence of material modification on doping modes, and the single existence or multiple coexistence doping modes such as substitutional doping, gap doping and the like can realize the superlattice GeTe/Sb2Te3]nAnd (of course, the magnetic atoms have better regulation effect on the substitutional doping of the antimony atoms in the superlattice material). The topological insulating properties change due to changes in the crystal structure and internal parameters of the material after doping (e.g., superlattice materials before and after doping with magnetic atoms [ GeTe/Sb ]2Te3]nThe variation of the crystal structure parameters includes: fermi energy level position change before and after doping, state density structure change, relation change between conduction band and valence band, and surface energy band structure change), and can also produce the energy band spin splitting phenomenon, and the preferred energy band spin splitting phenomenon corresponds to the energy band splitting size of exceeding 100 meV.
Novel magnetic atom doped superlattice GeTe/Sb obtained by construction method of the invention2Te3]nA material having the followingThe advantages are that: the topological insulativity of the material can be effectively regulated and controlled by doping different components and different types of magnetic atoms. The doping mode of the magnetic atoms in the superlattice structure can be substitutional doping, gap doping and other doping modes, and can also exist in multiple doping modes; for example, in the substitutional doping mode, antimony atoms (Sb) in the superlattice material are doped instead of magnetic atoms, and the introduction of the magnetic atoms can damage the superlattice material [ GeTe/Sb ]2Te3]nThe time reversal symmetry of the structure of the surface energy band is opened, and the spin splitting phenomenon of the energy band is caused at the same time. The superlattice material [ GeTe/Sb ] can be doped by adjusting the doping concentration of magnetic atoms2Te3]nThe spin splitting degree is adjusted, and the method is hopeful to be applied to spin electronic devices, and realizes room temperature operation and miniaturization of the devices.
The invention is directed to superlattice [ GeTe/Sb ]2Te3]nMaterials, doped by magnetic atoms, except in [ GeTe/Sb ]2Te3]nBesides destroying the original time reversal symmetry of the system by introducing magnetic atoms in the material system, the magnetic atoms also generate orbital hybridization with adjacent atoms, so that the state density of the doped structure is asymmetric in the upward and downward directions of the spin, an induced magnetic moment is generated, and the [ GeTe/Sb ] is enabled to be stable2Te3]nThe material evolves from a non-magnetic topological insulator into a magnetic structural system. At the same time [ GeTe/Sb2Te3]nThe original Dirac cone surface state of the material is changed, the Dirac point is opened, a micro band gap (the width of the band gap can be flexibly adjusted by adjusting the doping concentration according to the subsequent practical application requirement) appears, and the self-spinning splitting phenomenon of different degrees can appear in the energy band, so that the self-spinning splitting degree of the surface energy band can be adjusted and controlled. By the invention, the superlattice GeTe/Sb can be doped by controlling the doping concentration2Te3]nThe spin splitting degree of the surface energy band of the material is regulated, so that the comprehensive modification regulation of the material properties including the topological insulativity can be realized.
In addition, superlattice material [ GeTe/Sb ] before and after magnetic atom doping2Te3]nThe crystal structure parameters are changed, for example, the positions of fermi energy levels before and after doping, the state density structure, the relation between the conduction band and the valence band, the surface energy band structure and the like are changed. It can be seen from the present invention that the doping of magnetic atoms has a critical influence on the topological insulating properties and is a superlattice material [ GeTe/Sb ]2Te3]nThe application of the spin electronic device provides a new approach.
Drawings
FIG. 1 is a schematic flow chart of a design method of the novel material of the present invention.
FIG. 2 is a structural view of a surface energy band in consideration of a doping concentration of a magnetic element Fe atom of 5.8% by spin coupling.
FIG. 3 is a structural view of a surface energy band in consideration of a doping concentration of 5.8% of Mn atoms of a magnetic element by spin coupling.
FIG. 4 is a structural view of a surface energy band in consideration of a doping concentration of a magnetic element Fe atom of 3.7% by spin coupling.
FIG. 5 is a structural view of a surface energy band in consideration of a doping concentration of Mn atoms of a magnetic element under spin coupling of 3.7%.
FIG. 6 is a pure superlattice material [ GeTe/Sb ] when undoped under the effect of spin coupling is considered2Te3]nSurface energy band diagrams.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is described in further detail below with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention. In addition, the technical features involved in the embodiments of the present invention described below may be combined with each other as long as they do not conflict with each other.
The invention is a magnetic atom doped superlattice (GeTe/Sb)2Te3]nA material; where n is a positive integer representing the number of cycles. First, based on the principle of first sexDensity functional theory, by calculating superlattice material before and after doping magnetic atoms [ GeTe/Sb ]2Te3]nThe change of the surface energy band structure can obtain the magnetic atom doped superlattice material [ GeTe/Sb ] with different concentrations2Te3]nTopological insulation performance. Specifically, a generalized gradient approximate exchange correlation functional is adopted, a vasop software package is utilized to calculate through a first principle, and the magnetic atom doping pair superlattice material GeTe/Sb is explained from the theoretical angle2Te3]nTopological insulation performance.
The calculation process mainly comprises the following steps: the method comprises the steps of firstly establishing a periodic repeating unit structure model of the superlattice material, carrying out surface cutting to obtain a surface structure, carrying out superlattice extension, replacing antimony atoms with magnetic atoms in different proportions, carrying out structure optimization to obtain the most stable structure, and carrying out relevant lattice parameter calculation, wherein the magnetic atoms are manganese atoms, iron atoms, chromium atoms, nickel atoms and the like, and the doping concentration is preferably not more than 15% (the proportion is the proportion of the number of atoms).
The magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nThe construction method of the crystal structure model comprises the following steps:
constituent material Sb based on superlattice materials2Te3The crystal structure of (1), the hexagonal close-packed structure of the R-3m space group, and the twisted rock salt structure of the component material GeTe, Sb2Te3Is superposed with 111 plane of GeTe to establish a direction of Sb2Te3The layered structure is similar in structure, and the lattice constant is selected
A nine-layer periodic structure with a stacking sequence of Te-Sb-Te-Te-Ge-Ge-Te-Te-Te-Sb-is established by using Material studio software, and then adjacent Te-Te atomic layers are cut to obtain a surface structure, wherein the surface structure is a Te-Ge-Ge-Te-Te-Sb-Te-Sb-Te-Sb-Te-nine-layer structure with the stacking sequence, and the Te-Sb-Te-Sb-Te-five-layer structure is called a quintuplelayer and is called a QL layer for short.
Superfinishing of the built-up surface structureAnd (3) cell expansion, namely performing multiplied-2 and multiplied-3 supercell expansion in the c direction respectively to obtain supercell structures containing 2 QL layers and 3 QL layers respectively. Then, antimony atoms in one QL layer are replaced by different magnetic atoms respectively to obtain the superlattice material [ GeTe/Sb ] with the doping proportion of less than 15%2Te3]nAnd (4) surface modeling.
The lattice constant used in the calculation is a characteristic value recognized in the previous study, the force between electrons is corrected by GGA method, the van der Waals molecular force is corrected by DFT-D2 method, the phase energy of plane wave is set to 500eV, and the convergence standard in self-consistent field is 1X 10-4eV/atom, iterative process energy convergence accuracy of 1 × 10-5eV/atom, setting the k point of the Brillouin zone as the automatic generation by taking a gamma point as the center when the structure is relaxed, and setting the size of a sampling grid as 7 multiplied by 3; the calculation can be carried out in a line-mode form, the path is K-gamma-M, and 30 points are selected among each symmetrical point.
The calculation result is the surface energy band structure of the material, and in order to obtain relatively stable and accurate data, the well-established pure undoped superlattice material [ GeTe/Sb ] is firstly subjected to2Te3]nAnd optimizing the geometric structure of the nine layers of periodic repeating units to obtain a stable structure, and then cutting the surface of the stable structure. Build-up of the resulting surface structure
To prevent interlayer effects and again to optimize the geometry.
Superlattice material [ GeTe/Sb ] before and after doping magnetic atoms2Te3]nThe variation of the crystal structure parameters includes: the position of the Fermi level before and after doping is changed, the state density structure is changed, the relation between a conduction band and a valence band is changed, and the surface energy band structure is changed. The influence of the doping of the magnetic atoms on the topological insulating property is determined, and the material is a superlattice material [ GeTe/Sb ]2Te3]nThe application of the method in the spintronic device provides a prediction method.
Taking the substitutional doping method as an example, after the magnetic atoms are doped, the substitutional doping method is adoptedThe hetero form enters into the superlattice material [ GeTe/Sb ]2Te3]nInside, the introduction of magnetic atoms introduces magnetism into the system, destroys the original time reversal symmetry of the system, so that the state density of the doped structure is asymmetric in the upward and downward directions of spin, an induced magnetic moment is generated, and the material is developed into a magnetic structure system from a nonmagnetic topological insulator. Meanwhile, the surface state of the original Dirac cone of the material changes, the Dirac point is opened, and a tiny band gap appears.
The following are specific examples:
example 1:
in this example, a magnetic Fe atom pair superlattice material [ GeTe/Sb ] was selected2Te3]nThe doping is subjected to simulation calculation, and the steps are as follows:
first step to build suitable superlattice materials [ GeTe/Sb ]2Te3]nSurface structure:
sb2Te3Is superposed with 111 plane of GeTe to establish a direction of Sb2Te3The layered structure is similar in structure, and the lattice constant is selected
And (3) establishing a nine-layer periodic structure with the stacking sequence of Te-Sb-Te-Te-Ge-Ge-Te-Te-Te-Sb-by using Material studio software.
Perpendicular to the superlattice GeTe/Sb2Te3Is (001)]And in the direction, cutting the adjacent Te-Te atomic layer to obtain the surface structure.
Selecting a surface structure to dope Fe atoms:
a. establishing 1 multiplied by 2 superlattice on the surface of the established superlattice, selecting Sb atom position in the bottom QL layer, and replacing with Fe atom to obtain Fe-doped superlattice material with doping concentration of 5.8% [ GeTe/Sb ]2Te3]nA model;
b. establishing 1 × 1 × 3 superlattice on the surface of the superlattice, selecting Sb atom position in the bottom QL layer, and substituting with Fe atom to obtain a mixed material with a doping concentration of 3.7%Fe-doped superlattice material [ GeTe/Sb ]2Te3]nAnd (4) modeling.
And thirdly, performing simulation calculation on the supercell structure doped with Fe atoms.
Adopting VASP software package based on first principle, calculating the obtained superlattice material [ GeTe/Sb ] doped with Fe atoms with different concentrations respectively according to first principle2Te3]nAnd performing structure optimization calculation on the model. Setting plane wave cut-off energy to be 500eV, describing ionic real and valence electron interactions by a patch-add plane wave method (PAW), using a PBE method in Generalized Gradient Approximation (GGA) for exchange correlation functional, and setting EDIFF to 1.0e as energy convergence criterion considering that Van der Waals forces in the structure are corrected by DFT-D2 function-4Turning on the spin coupling effect, setting LSORBIT as TRUE, automatically generating a k point by taking a gamma point as a center, and setting the size of a sampling grid to be 7 multiplied by 3;
and (4) static self-consistent calculation. Performing static self-consistent calculation on the stable structure obtained in the last step, and opening the spin coupling effect to generate a wave function file WAVECAR and a charge density data file CHGCAR;
and calculating a surface energy band on the basis of the wave function and charge density data file generated in the last step, opening a spin coupling effect in the calculation process, setting a K point to be in a line-mode form, setting a calculation path to be K-gamma-M, and selecting 30 points among each symmetrical point.
FIG. 2 shows a superlattice material [ GeTe/Sb ]2Te3]nThe structure of the surface energy band at a doping concentration of 5.8% of magnetic Fe atoms.
FIG. 4 shows a superlattice material [ GeTe/Sb ]2Te3]nThe structure of the surface energy band at a doping concentration of 3.7% of magnetic Fe atoms.
As can be seen from FIGS. 2 and 4, the introduction of Fe atoms can destroy the superlattice material [ GeTe/Sb ]2Te3]nThe time reversal symmetry of the surface energy band structure is opened, the energy band is induced to generate a spin splitting phenomenon, and at some k points,the spin cleave is greater than 100 meV. And with the increase of the doping concentration of Fe atoms, the spin splitting phenomenon of the energy band is enhanced, and the spin splitting degree is increased.
Example 2:
in this example, a superlattice material [ GeTe/Sb ] with Mn atom pair was selected2Te3]nThe doping is subjected to simulation calculation, and the steps are as follows:
first step to build suitable superlattice materials [ GeTe/Sb ]2Te3]nSurface structure:
sb2Te3Is superposed with 111 plane of GeTe to establish a direction of Sb2Te3The layered structure is similar in structure, and the lattice constant is selected
And (3) establishing a nine-layer periodic structure with the stacking sequence of Te-Sb-Te-Te-Ge-Ge-Te-Te-Te-Sb-by using Material studio software.
Perpendicular to the superlattice GeTe/Sb2Te3Is (001)]And in the direction, cutting the adjacent Te-Te atomic layer to obtain the surface structure.
Selecting a surface structure to dope Mn atoms:
a. establishing 1 multiplied by 2 superlattice on the surface of the established superlattice, selecting Sb atom position in the bottom QL layer, and replacing with Mn atoms to obtain Mn-doped superlattice material with doping concentration of 5.8% [ GeTe/Sb ]2Te3]nA model;
b. establishing 1 multiplied by 3 superlattice on the surface of the established superlattice, selecting Sb atom position in the bottom QL layer, and replacing with Mn atoms to obtain Mn-doped superlattice material with doping concentration of 3.7% [ GeTe/Sb ]2Te3]nAnd (4) modeling.
And thirdly, performing simulation calculation on the superlattice structure doped with the Mn atoms.
Adopting VASP software package based on first principle, calculating the obtained superlattice material [ GeTe/Sb ] doped with Mn atoms with different concentrations respectively according to first principle2Te3]nModel feedingAnd (5) line structure optimization calculation. Setting plane wave cut-off energy to be 500eV, describing ionic real and valence electron interactions by a patch-add plane wave method (PAW), using a PBE method in Generalized Gradient Approximation (GGA) for exchange correlation functional, and setting EDIFF to 1.0e as energy convergence criterion considering that Van der Waals forces in the structure are corrected by DFT-D2 function-4Turning on the spin coupling effect, setting LSORBIT as TRUE, automatically generating a k point by taking a gamma point as a center, and setting the size of a sampling grid to be 7 multiplied by 3;
and (4) static self-consistent calculation. Performing static self-consistent calculation on the stable structure obtained in the last step, and opening the spin coupling effect to generate a wave function file WAVECAR and a charge density data file CHGCAR;
and calculating a surface energy band on the basis of the wave function and charge density data file generated in the last step, opening a spin coupling effect in the calculation process, setting a K point to be in a line-mode form, setting a calculation path to be K-gamma-M, and selecting 30 points among each symmetrical point.
FIG. 3 shows a superlattice material [ GeTe/Sb ]2Te3]nThe structure of the surface energy band at a magnetic atom Mn atom doping concentration of 5.8% is shown.
FIG. 5 shows a superlattice material [ GeTe/Sb ]2Te3]nThe structure of the surface energy band at a magnetic atom Mn atom doping concentration of 3.7% is shown.
As can be seen from FIGS. 3 and 5, the introduction of Mn atoms can destroy the superlattice material [ GeTe/Sb ]2Te3]nThe dirac point of the surface energy band structure is opened, and the energy band is induced to generate a spin splitting phenomenon, wherein at some k points, the spin splitting is larger than 100 meV. And with the increase of the doping concentration of Mn atoms, the spin splitting phenomenon of the energy band is enhanced, and the spin splitting degree is increased.
In the above embodiments, the doped magnetic elements are magnetic atoms such as Mn, Fe, Cr, Ni, etc., but not limited to the above elements, and may also be doped with rare earth elements such as Sm, Nd, Gd, Er, etc.; it is also possible to dope a plurality of the above elements simultaneously.
In the above embodiment, the doping manner of the magnetic atoms is atom-substitutional doping, that is, the magnetic atoms are used to substitute and dope atoms in the superlattice material; but not limited to the above doping method, other doping methods can be used, such as atom interstitial doping, i.e. magnetic atoms are interstitially doped between atoms; alternatively, a plurality of doping methods such as substitutional doping and interstitial doping may be used. In the above examples, the magnetic atoms were doped mainly in the superlattice [ GeTe/Sb ]2Te3]nSb of the material2Te3In the sub-layer, magnetic atoms can be doped in [ GeTe/Sb ] during the actual preparation process2Te3]nIn any seed layer or any sublayer of the material, the magnetic elements can be doped in the two sublayers simultaneously so as to achieve the purpose of regulating and controlling the topological insulativity of the material. For example, the magnetic atoms may be doped in Sb2Te3The sub-layers may be doped in the GeTe sub-layer, in both sub-layers, or in any sub-layer.
In the above embodiment, the number of atomic layers is small due to the requirement of the supercell calculation modeling, and the method belongs to the field of thin films. Magnetic element doped superlattice [ GeTe/Sb ] suitable for the invention2Te3]nThe material may be not only a thin film but also a block material.
In the above embodiment, the magnetic element doped superlattice [ GeTe/Sb ] is mainly calculated by theory2Te3]nThe energy band structure and the electronic characteristics of the material are calculated and predicted, and the actual preparation method of the related material can adopt a physical deposition preparation method or a chemical deposition preparation method.
It can be seen that the present invention is achieved by aligning the initial superlattice [ GeTe/Sb ]2Te3]nThe material is doped with magnetic atoms to obtain a magnetic atom doped superlattice-like material (GeTe/Sb)2Te3]nThe topological insulation performance of the magnetic material is effectively regulated and controlled by doping magnetic atoms. The invention is based on the first principle density functional theory, and calculates the superlattice material [ GeTe ] before and after the magnetic atom is doped/Sb2Te3]nThe surface energy band structure changes, and the performance after doping modification is proved. The invention uses magnetic atoms of Mn, Fe, Cr, Ni and the like as doping materials to dope superlattice materials [ GeTe/Sb ] with different concentrations2Te3]nThe periodic repeating unit is structurally optimized, and the surface energy band structure of the material under different doping concentrations is calculated, which shows that the superlattice material doped with the magnetic atoms can generate spin energy band splitting to a certain degree.
The doping method in the above embodiment is a displacement doping method, and besides the displacement doping, the doping method of the magnetic atoms may also be a gap doping method, or may also be a combination of multiple doping methods. In addition, the prior art can be referred to during the actual preparation, for example, a physical deposition preparation method or a chemical deposition preparation method can be adopted, so that the magnetic atom doped superlattice [ GeTe/Sb ] is realized2Te3]nAnd (4) preparing the material.
It will be understood by those skilled in the art that the foregoing is only a preferred embodiment of the present invention, and is not intended to limit the invention, and that any modification, equivalent replacement, or improvement made within the spirit and principle of the present invention should be included in the scope of the present invention.
Claims (10)
1. Magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nThe method for constructing the crystal structure model is characterized by comprising the following steps of:
first, a superlattice material [ GeTe/Sb ] is established2Te3]nA surface structure;
secondly, selecting a surface structure to perform magnetic atom doping to establish a magnetic atom doped superlattice material [ GeTe/Sb2Te3]nA surface model;
thirdly, a superlattice material (GeTe/Sb) doped with magnetic atoms2Te3]nCarrying out structural optimization and static self-consistent calculation on the model;
fourthly, calculating to obtain a surface energy band diagram after the magnetic atoms are doped and a surface energy band diagram of the pure superlattice material when the magnetic atoms are not doped;
fifthly, obtaining the superlattice material [ GeTe/Sb ] after the magnetic atoms are doped by contrast analysis2Te3]nAnd determining the influence of the doping of the magnetic atoms on the topological insulation performance of the material by the change of the surface energy band structure.
2. Magnetic atom doped superlattice material [ GeTe/Sb ] according to claim 12Te3]nThe method for constructing the crystal structure model is characterized in that the first step specifically comprises the following steps: sb2Te3Is superposed with 111 plane of GeTe to establish a direction of Sb2Te3The layered structure is similar in structure, and the lattice constant is selected
A nine-layer periodic structure with a stacking sequence of Te-Sb-Te-Te-Ge-Ge-Te-Te-Te-Sb-is established by using Material studio software, and then adjacent Te-Te atomic layers are cut to obtain a surface structure, wherein the surface structure is a Te-Ge-Ge-Te-Te-Sb-Te-Sb-Te-Sb-Te-nine-layer structure with the stacking sequence, and the Te-Sb-Te-Sb-Te-five-layer structure is called a quintuplelayer and is called a QL layer for short.
3. Magnetic atom doped superlattice material [ GeTe/Sb ] according to claim 12Te3]nThe method for constructing the crystal structure model is characterized in that the second step specifically comprises the following steps: carrying out supercell extension on the established surface structure, respectively carrying out supercell extension by times of 2 and 3 in the c direction to respectively obtain supercell structures containing 2 QL layers and 3 QL layers, and then respectively replacing antimony atoms in one QL layer by using different magnetic atoms to obtain a doped superlattice material [ GeTe/Sb ]2Te3]nAnd (4) surface modeling.
4. Magnetic atom doped superlattice material [ GeTe/Sb ] according to claim 12Te3]nThe method for constructing the crystal structure model is characterized in that the third step specifically comprises the following steps: setting plane wave truncation energy to be 500eV, describing ion real and valence electron interaction by a patch plane wave method (PAW), exchanging correlation functional, adopting a PBE method in Generalized Gradient Approximation (GGA), correcting van der Waals molecular force by a DFT-D2 method, and realizing convergence standard of 1 × 10 in self-consistent field- 4eV/atom, iterative process energy convergence accuracy of 1 × 10-5eV/atom, setting the k point of the Brillouin zone as the automatic generation by taking a gamma point as the center when the structure is relaxed, and setting the size of a sampling grid as 7 multiplied by 3; the calculation can be carried out in a line-mode form, the path is K-gamma-M, and 30 points are selected among each symmetrical point.
5. Magnetic atom doped superlattice material [ GeTe/Sb ] according to claim 32Te3]nThe method for constructing the crystal structure model is characterized in that the doped superlattice material [ GeTe/Sb ]2Te3]nThe doping proportion of the number of the magnetic atoms in the surface model is less than 15%.
6. Magnetic atom doped superlattice material [ GeTe/Sb ] as claimed in any one of claims 1-52Te3]nThe method for constructing the crystal structure model is characterized in that the superlattice material [ GeTe/Sb ] before and after the magnetic atoms are doped2Te3]nThe variation of the crystal structure parameters includes: positional fermi level changes, structural changes in density of states, changes in the relationship between conduction and valence bands, and structural changes in the surface energy band.
7. Magnetic atom doped superlattice material [ GeTe/Sb ] as claimed in any one of claims 1-52Te3]nThe method for constructing the crystal structure model is characterized in that the doping mode of the magnetic atoms in the superlattice structure is substitutional doping and/or gap doping.
8. According to claim 7The magnetic atom doped superlattice material [ GeTe/Sb ]2Te3]nThe method for constructing the crystal structure model is characterized in that the magnetic atoms can be doped in [ GeTe/Sb ]2Te3]nThe magnetic atoms are doped in either seed layer or in either sublayer, or both sublayers of the material.
9. Magnetic atom doped superlattice material [ GeTe/Sb ] as claimed in any one of claims 1-52Te3]nThe method for constructing the crystal structure model is characterized in that the magnetic atoms comprise at least one of manganese Mn, iron Fe, chromium Cr, nickel Ni and rare earth elements.
10. Magnetic atom doped superlattice material [ GeTe/Sb ] according to claim 92Te3]nThe method for constructing the crystal structure model is characterized in that the rare earth elements comprise one or more of samarium Sm, neodymium Nd, gadolinium Gd and erbium Er.
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