CN110322936A - To the atom level calculation method of DM effect in a kind of two-dimensional magnetic material - Google Patents
To the atom level calculation method of DM effect in a kind of two-dimensional magnetic material Download PDFInfo
- Publication number
- CN110322936A CN110322936A CN201910578180.4A CN201910578180A CN110322936A CN 110322936 A CN110322936 A CN 110322936A CN 201910578180 A CN201910578180 A CN 201910578180A CN 110322936 A CN110322936 A CN 110322936A
- Authority
- CN
- China
- Prior art keywords
- atom
- magnetic material
- magnetization
- intensity
- calculation method
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Granted
Links
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Landscapes
- Engineering & Computer Science (AREA)
- Computing Systems (AREA)
- Theoretical Computer Science (AREA)
- Life Sciences & Earth Sciences (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Crystals, And After-Treatments Of Crystals (AREA)
- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
Abstract
To the atom level calculation method of DM effect in two-dimensional magnetic material according to the present invention, it include: to carry out simulation to the Simple-cubic Solid of two-dimensional magnetic material in software its single layer Simple-cubic Solid atom is taken to calculate, space vector coordinate system is established by coordinate origin of the central atom of single layer Simple-cubic Solid, and marks the coordinate of each atom.The atom nearest apart from the central atom is subjected to vector processing, obtains the Hamiltonian of DM effect, is based on formulaIt obtainsIt is based onIt obtainsVector summation, the direction of the intensity of magnetization for material entirety that you can get it are carried out to the intensity of magnetization of all atoms in the magnetic material.
Description
Technical field
The present invention relates to a kind of magnetic material dynamic processes to simulate calculating field, and in particular to a kind of two-dimensional magnetic material
In to DM effect atom level calculation method.
Background technique
Spintronics is by the manipulation electron spin emerging science for data transmission and processing with storage.At this
Field, the research to the dynamic process of the intensity of magnetization can directly reflect the rotation, overturning and distribution of the intensity of magnetization
Situation is the important content of reading and writing data and stability study.
In recent years, DM (Dzyaloshinskii-Moriya) interaction is widely studied, the main effects of this effect
It is so that the adjacent intensity of magnetization is intended to orthogonal arrangement, this effect and Heisenberg's exchange interaction joint effect are considered
It is the origin for generating this magnetic base pine torch.And this magnetic base pine torch is because of its important topology effect, is novel in spintronics
Data storage, processing with transmission method, have huge application value.So understanding and controlling the effect of DM effect under
The development of generation spintronics logical AND device is very helpful.Traditional calculation method is micromagnetics simulation, that is, is passed through
Numerical solution Landau-Li Fuxizi-gilbert's equation (Landau-Lifshitz-Gilbert, LLG equation), equation form is such as
Under: For the intensity of magnetization of basic calculating unit, α is that gilbert damps system
Number, t is the time,For effective field, γ is gyromagnetic ratio, equation that describes the intensity of magnetization carried out under the action of effective field into
Dynamic process.Wherein, effective field includes Heisenberg's direct exchange interaction effective field, magnetic anisotropy effective field, external magnetic field, demagnetization
Field also includes that DM acts on effective field.
However micromagnetics method is using several atomic magnetic moment summations as a magnetization intensity vector with regular length
Its precession process is calculated, DM effective field is processed into effective field gradient, this method makes the fine magnetic structure of atom magnitude difficult
To calculate, the magnetization direction and true experiment for calculating simulation can generate relatively large deviation, so that computational accuracy reduces,
Simulation is calculated to be reduced with the fitting degree of actual experiment, and the fidelity for simulating calculating reduces, so that under the confidence level that simulation calculates
Drop, while simulation calculating is weakened to the directive function of experiment.
Summary of the invention
The present invention is to carry out to solve the above-mentioned problems, and it is an object of the present invention to provide making in a kind of two-dimensional magnetic material to DM
Atom level calculation method.
The present invention provides, to the atom level calculation method of DM effect, have such spy in a kind of two-dimensional magnetic material
Sign, comprising:
Step 1: the single layer Simple-cubic Solid of simulation setting magnetic material is calculated in software, vertical with the single layer letter
The central atom of square crystal is that coordinate origin establishes space vector coordinate system；
Step 2: each atom of the single layer Simple-cubic Solid being numbered, and marks its coordinate；
Step 3: in the single layer Simple-cubic Solid, by four atoms nearest apart from the central atom, according to public affairs
FormulaObtain the Hamiltonian H of DM effect,For DM effect parameter,It is denoted as the intensity of magnetization of atom The intensity of magnetization for arest neighbors atom is denoted as
Step 4: based on the Hamiltonian H,And formulaShow that DM acts on effective fieldIt is big
Small and direction；
Step 5: being based onAnd the LLG equation of atomic scale
Obtain the intensity of magnetization of atomSize and direction, λ are gilbert's damped coefficient, and γ is gyromagnetic ratio, and t is the time；
Step 6: to the intensity of magnetization of all atoms in the magnetic materialVector summation is carried out, you can get it, and material is whole
The direction of the intensity of magnetization of body.
To in the atom level calculation method of DM effect in two-dimensional magnetic material provided by the invention, can also have in this way
Feature: where the magnetic material is to be equal to the magnetic alloy crystal of simple substance because Occupation is unordered or be simple substance
Magnetic crystal.
To in the atom level calculation method of DM effect in two-dimensional magnetic material provided by the invention, can also have in this way
Feature: where the magnetic material have ferromagnetism and perpendicular magnetic anisotropic.
To in the atom level calculation method of DM effect in two-dimensional magnetic material provided by the invention, can also have in this way
Feature: where the magnetization value of material entirety is set as 1.
The action and effect of invention
According to the present invention to the atom level calculation method of DM effect in related two-dimensional magnetic material, because in software
Carrying out simulation to the Simple-cubic Solid of two-dimensional magnetic material takes its single layer Simple-cubic Solid atom to calculate, with single layer letter cube
The central atom of crystal is that coordinate origin establishes space vector coordinate system, and marks the coordinate of each atom.By distance
The nearest atom of the central atom carries out vector processing, obtains the Hamiltonian of DM effect, is based on formula?
OutIt is based onIt obtainsTo all originals in the magnetic material
The intensity of magnetization of son carries out vector summation, the direction of the intensity of magnetization for material entirety that you can get it.
So calculation method provided by the present invention, the intensity of magnetization of single atom is processed into regular length
Magnetization intensity vector.By directly calculating the DM effective field of single atom, its dynamic process is simulated, so that in atom magnitude essence
It can be accurately calculated in thin magnetic structure, the magnetization direction and true experiment for calculating simulation are consistent, are conducive to increase experiment
Accuracy, raising conventional efficient can be simulated in advance experiment with computing so that computational accuracy greatly improves to part Experiment, right
It is instructed in experiment direction.Conventional efficient is promoted, experimental material cost and time cost are saved.
Detailed description of the invention
Fig. 1 is the location diagram of the atom and its arest neighbors atom in the embodiment of the present invention；
Fig. 2 be in the embodiment of the present invention to material apply outfield, and DM effect parameter be positive number when, DM make
With the Skyrmion schematic diagram formed on lower material；And
Fig. 3 be in the embodiment of the present invention to material apply outfield, and DM effect parameter be negative when, DM make
With the Skyrmion schematic diagram formed on lower material.
Specific embodiment
It is real below in order to be easy to understand the technical means, the creative features, the aims and the efficiencies achieved by the present invention
Example combination attached drawing is applied to be specifically addressed the atom level calculation method of DM effect in a kind of two-dimensional magnetic material of the invention.
Step 1: the simulation setting a height of 100nm × 100nm of magnetic material length and width × 0.354nm single layer letter is vertical in software
Square crystal, the lattice constant of magnetic material are 0.354nm, and impressed field size is 2 teslas.Exchange interaction coefficient is set as 4.0
×10-21J/atomic, anisotropy coefficient are 6.75 × 10-24J/atomic, DM function coefficient are 5J/atomic, material is whole
The magnetization value of body be set as 1 and gilbert's damped coefficient be 1.
Step 2: establishing space vector coordinate system by coordinate origin of the central atom of single layer Simple-cubic Solid.In this reality
It applies in example, magnetic material has ferromagnetism and perpendicular magnetic anisotropic, and to be equal to simple substance because Occupation is unordered
Magnetic alloy crystal or be simple substance magnetic crystal such as Fe, Co, Ni, PtCrystal selects P hereint。
Step 3: each atom being numbered and is denoted as Si, i is the serial number of each atom on material.
Step 3: when determining each atom serial number, can know the coordinate of this atom, be denoted as (Six,Siy,Siz)。
Fig. 1 is the location diagram of the atom and its arest neighbors atom in the embodiment of the present invention.
As shown in Figure 1, can determine the arest neighbors atom of this central atom when center atom site determines.For letter
For cubic crystal, there are four arest neighbors atoms for each central atom, similarly can determine the coordinate of each arest neighbors atom,
It is denoted as (Sjx,Sjy,Sjz)。
Step 4: its respective intensity of magnetization being read to atom setting program in software, is denoted as
The intensity of magnetization of arest neighbors atom is denoted as simultaneously
Step 5: in the single layer Simple-cubic Solid, by four atoms nearest apart from the central atom, according to public affairs
FormulaObtain the Hamiltonian H of DM effect,For DM effect parameter, in the present embodiment, for center
Atom, when arest neighbors atom is located at the top of central atom, i.e. Six=SjxAnd Siy< SjyWhen, DM operational factors is When arest neighbors atom is located at the lower section of central atom, i.e. Six=SjxAnd Siy> SjyWhen, DM makees
It is with parameterWhen arest neighbors atom is located at the left of central atom, i.e. Siy=SjyAnd Six<
SjxWhen, DM operational factors is When arest neighbors atom is located at the right of central atom, i.e. Siy=
SjyAnd Six> SjxWhen, DM operational factors isD is the size of DM function coefficient.
Step 6: the equivalent field generated between four arest neighbors atoms can be considered for the effective field of any one central atom DM
Vector sum, be based on formulaIt is after calculation processingIt is four kinds of different situations that this equivalent field, which can be obtained,
Arest neighbors caused by it is differentIt adds up with the product of this nearest atomic magnetic moment multiplication cross, obtains the effective field of DM effectSize and direction.
Step 7: the LLG equation based on atomic scale,It will
It substitutes into and calculates, obtainThe size of the intensity of magnetization of i.e. each atom and direction.
Step 8: to all atoms in the magnetic materialThe intensity of magnetization carries out vector summation, and you can get it, and material is whole
The direction of the intensity of magnetization of body.
Step 9: the atom status on a certain moment material showing by tool POV-RAY.(such as Fig. 2,3
It is shown)
The action and effect of embodiment
According to the present invention to the atom level calculation method of DM effect in related two-dimensional magnetic material, because in software
Carrying out simulation to the Simple-cubic Solid of two-dimensional magnetic material takes its single layer Simple-cubic Solid atom to calculate, with single layer letter cube
The central atom of crystal is that coordinate origin establishes space vector coordinate system, and marks the coordinate of each atom.By distance
The nearest atom of the central atom carries out vector processing, obtains the Hamiltonian of DM effect, is based on formula?
OutIt is based onIt obtainsTo all originals in the magnetic material
The intensity of magnetization of son carries out vector summation, the direction of the intensity of magnetization for material entirety that you can get it.
So calculation method provided by the present invention, the intensity of magnetization of single atom is processed into regular length
Magnetization intensity vector.By directly calculating the DM effective field of single atom, its dynamic process is simulated, so that in atom magnitude essence
It can be accurately calculated in thin magnetic structure, the magnetization direction and true experiment for calculating simulation are consistent, are conducive to increase experiment
Accuracy, raising conventional efficient can be simulated in advance experiment with computing so that computational accuracy greatly improves to part Experiment, right
It is instructed in experiment direction.Conventional efficient is promoted, experimental material cost and time cost are saved.
Further, magnetic material is to be equal to the magnetic alloy crystal of simple substance because Occupation is unordered or be single
Matter magnetic crystal is handled so can be considered as all atoms with identical property.
Further, magnetic material has ferromagnetism and perpendicular magnetic anisotropic, it is possible to by sweeping outfield, make
The intensity of magnetization is obtained to change.
Further, the intensity of magnetization of entire material is set as 1, so different size of material makees normalized
Afterwards, various sizes of material can be carried out the direction for comparing the intensity of magnetization.
Above embodiment is preferred case of the invention, the protection scope being not intended to limit the invention.
Claims (4)
1. a kind of calculation method for calculating Single Magnetic material DM action effect size, which comprises the steps of:
Step 1: the single layer Simple-cubic Solid of simulation setting magnetic material is calculated in software, with the single layer letter cubic crystal
The central atom of body is that coordinate origin establishes space vector coordinate system；
Step 2: each atom of the single layer Simple-cubic Solid being numbered, and marks its coordinate；
Step 3: in the single layer Simple-cubic Solid, by four atoms nearest apart from the central atom, according to formulaObtain the Hamiltonian H of DM effect,For DM effect parameter,It is denoted as the intensity of magnetization of atom The intensity of magnetization for arest neighbors atom is denoted as
Step 4: based on the Hamiltonian H,And formulaShow that DM acts on effective fieldSize and direction；
Step 5: being based onAnd the LLG equation of atomic scale
Obtain the intensity of magnetization of atomSize and direction, λ are gilbert's damped coefficient, and γ is gyromagnetic ratio, and t is the time；
Step 6: to the intensity of magnetization of all atoms in the magnetic materialVector summation is carried out, material entirety that you can get it
The direction of the intensity of magnetization.
2. the calculation method according to claim 1 for calculating Single Magnetic material DM action effect size, it is characterised in that:
Wherein, the magnetic material be because Occupation is unordered be equal to the magnetic alloy crystal of simple substance or be simple substance magnetism
Crystal.
3. the calculation method according to claim 1 for calculating Single Magnetic material DM action effect size, it is characterised in that:
Wherein, the magnetic material has ferromagnetism and perpendicular magnetic anisotropic.
4. the calculation method according to claim 1 for calculating Single Magnetic material DM action effect size, it is characterised in that:
Wherein, the magnetization value of material entirety is set as 1.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910578180.4A CN110322936B (en) | 2019-06-28 | 2019-06-28 | Atomic-scale calculation method for DM (direct magnetic) effect in two-dimensional magnetic material |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910578180.4A CN110322936B (en) | 2019-06-28 | 2019-06-28 | Atomic-scale calculation method for DM (direct magnetic) effect in two-dimensional magnetic material |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN110322936A true CN110322936A (en) | 2019-10-11 |
| CN110322936B CN110322936B (en) | 2023-04-14 |
Family
ID=68120721
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201910578180.4A Active CN110322936B (en) | 2019-06-28 | 2019-06-28 | Atomic-scale calculation method for DM (direct magnetic) effect in two-dimensional magnetic material |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN110322936B (en) |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2015154002A (en) * | 2014-02-18 | 2015-08-24 | 国立研究開発法人理化学研究所 | Control method of size and orientation of vortex of skyrmion and skyrmion crystal |
| TW201703030A (en) * | 2015-03-31 | 2017-01-16 | Japan Science & Tech Agency | Skyrmion generation device, skyrmion generation method, and magnetic memory device |
| CN107102016A (en) * | 2017-06-13 | 2017-08-29 | 北京航空航天大学 | A kind of atomic scale crystal orientation analysis method based on crystal structure |
-
2019
- 2019-06-28 CN CN201910578180.4A patent/CN110322936B/en active Active
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2015154002A (en) * | 2014-02-18 | 2015-08-24 | 国立研究開発法人理化学研究所 | Control method of size and orientation of vortex of skyrmion and skyrmion crystal |
| TW201703030A (en) * | 2015-03-31 | 2017-01-16 | Japan Science & Tech Agency | Skyrmion generation device, skyrmion generation method, and magnetic memory device |
| CN107102016A (en) * | 2017-06-13 | 2017-08-29 | 北京航空航天大学 | A kind of atomic scale crystal orientation analysis method based on crystal structure |
Non-Patent Citations (2)
| Title |
|---|
| LEVENTE RÓZSA: "Non-Collinear Magnetic Configurations at Finite Temperature in Thin Films", 《IEEE TRANSACTIONS ON MAGNETICS》 * |
| 辛潮: "若干钙钛矿氧化物中磁电耦合效应的第一性原理研究", 《中国博士学位论文全文数据库 基础科学辑》 * |
Also Published As
| Publication number | Publication date |
|---|---|
| CN110322936B (en) | 2023-04-14 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Billo et al. | Line defects in the 3d Ising model | |
| CN106484692A (en) | A kind of method for searching three-dimension model | |
| US20180218280A1 (en) | Embedding of a condensed matter system with an analog processor | |
| CN110163831A (en) | The object Dynamic Display method, apparatus and terminal device of three-dimensional sand table | |
| Antonio et al. | Vector hysteresis model identification for iron–silicon thin films from micromagnetic simulations | |
| CN115238550A (en) | Self-adaptive unstructured grid landslide rainfall geoelectric field numerical simulation calculation method | |
| Kaul | Marshall-positive SU (N) quantum spin systems and classical loop models: A practical strategy to design sign-problem-free spin Hamiltonians | |
| Brinker et al. | Generalization of the Landau–Lifshitz–Gilbert equation by multi-body contributions to Gilbert damping for non-collinear magnets | |
| CN110322936A (en) | To the atom level calculation method of DM effect in a kind of two-dimensional magnetic material | |
| CN112257372B (en) | Method and system for extracting impedance network model of integrated circuit | |
| Tamayo et al. | Critical dynamics and global conservation laws | |
| Mehta et al. | Statistics of stationary points of random finite polynomial potentials | |
| Acharyya et al. | Monte Carlo study of hysteretic response and relaxation in Ising models | |
| Della Torre et al. | Vector Preisach and the moving model | |
| Chang et al. | Spatial multigrid for isotropic neutron transport | |
| Oh et al. | Effects of Rashba and Dresselhaus spin–orbit interactions on the ground state of two-dimensional localized spins | |
| CN102542163B (en) | A kind of crystal texture pole figure analysis method | |
| Nakahata et al. | Magnetization process simulation of Nd-Fe-B magnets taking the demagnetization phenomenon into account | |
| Gwizdałła | The role of crossover operator in the genetic optimization of magnetic models | |
| Liu et al. | Pseudo-phase transitions of Ising and Baxter–Wu models in two-dimensional finite-size lattices | |
| CN110119458A (en) | A kind of grid search method and device | |
| Sukhostavets et al. | Fine structure of excitation spectra of magnetic vortex dot clusters | |
| Lee et al. | Magnetic properties of Fe nanocubes with magnetostatic interactions | |
| Cheng et al. | Stray field and combined effects on device miniaturization of the magnetic tunnel junctions | |
| Májek | Fractal growth of polyethylene nanoislands on polyethylene oxide thin films |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| GR01 | Patent grant | ||
| GR01 | Patent grant |