CN106252504A - BaC surface Half-metallic preparation technology - Google Patents
BaC surface Half-metallic preparation technology Download PDFInfo
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- CN106252504A CN106252504A CN201610732679.2A CN201610732679A CN106252504A CN 106252504 A CN106252504 A CN 106252504A CN 201610732679 A CN201610732679 A CN 201610732679A CN 106252504 A CN106252504 A CN 106252504A
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- surface texture
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- 238000005516 engineering process Methods 0.000 title claims abstract description 9
- 238000002360 preparation method Methods 0.000 title claims abstract description 9
- 238000005457 optimization Methods 0.000 claims abstract description 8
- 239000013078 crystal Substances 0.000 claims abstract description 5
- 238000004364 calculation method Methods 0.000 claims abstract description 4
- 125000004429 atom Chemical group 0.000 description 10
- 239000000463 material Substances 0.000 description 3
- 238000000034 method Methods 0.000 description 3
- 239000004065 semiconductor Substances 0.000 description 3
- 239000010409 thin film Substances 0.000 description 3
- 229910052723 transition metal Inorganic materials 0.000 description 3
- 150000003624 transition metals Chemical class 0.000 description 3
- XEEYBQQBJWHFJM-UHFFFAOYSA-N Iron Chemical compound [Fe] XEEYBQQBJWHFJM-UHFFFAOYSA-N 0.000 description 2
- 125000004432 carbon atom Chemical group C* 0.000 description 2
- 239000010408 film Substances 0.000 description 2
- 238000002347 injection Methods 0.000 description 2
- 239000007924 injection Substances 0.000 description 2
- 230000005291 magnetic effect Effects 0.000 description 2
- 230000010287 polarization Effects 0.000 description 2
- 230000000903 blocking effect Effects 0.000 description 1
- 238000006243 chemical reaction Methods 0.000 description 1
- 230000000694 effects Effects 0.000 description 1
- 230000005307 ferromagnetism Effects 0.000 description 1
- PCHJSUWPFVWCPO-UHFFFAOYSA-N gold Chemical compound [Au] PCHJSUWPFVWCPO-UHFFFAOYSA-N 0.000 description 1
- 239000010931 gold Substances 0.000 description 1
- 229910052737 gold Inorganic materials 0.000 description 1
- 238000009413 insulation Methods 0.000 description 1
- 230000010354 integration Effects 0.000 description 1
- 229910052742 iron Inorganic materials 0.000 description 1
- 238000005304 joining Methods 0.000 description 1
- 239000000203 mixture Substances 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 230000005414 paramagnetic center Effects 0.000 description 1
- 238000009987 spinning Methods 0.000 description 1
- 239000000758 substrate Substances 0.000 description 1
- 238000005303 weighing Methods 0.000 description 1
- 238000004804 winding Methods 0.000 description 1
Classifications
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- H—ELECTRICITY
- H10—SEMICONDUCTOR DEVICES; ELECTRIC SOLID-STATE DEVICES NOT OTHERWISE PROVIDED FOR
- H10N—ELECTRIC SOLID-STATE DEVICES NOT OTHERWISE PROVIDED FOR
- H10N50/00—Galvanomagnetic devices
- H10N50/01—Manufacture or treatment
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- H—ELECTRICITY
- H10—SEMICONDUCTOR DEVICES; ELECTRIC SOLID-STATE DEVICES NOT OTHERWISE PROVIDED FOR
- H10N—ELECTRIC SOLID-STATE DEVICES NOT OTHERWISE PROVIDED FOR
- H10N50/00—Galvanomagnetic devices
- H10N50/80—Constructional details
- H10N50/85—Magnetic active materials
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- Engineering & Computer Science (AREA)
- Manufacturing & Machinery (AREA)
- Physical Vapour Deposition (AREA)
Abstract
The invention provides BaC surface Half-metallic preparation technology, comprise the following steps: the first step: build the crystal structure of Sal type BaC, its lattice structure is optimized；Second step: in balance lattice paprmeter aeqUnder, the density of states of BaC is calculated and analyzed；3rd step: build two kinds of surface textures of BaC<111>direction and be optimized；4th step: the density of states of the surface texture after calculation optimization is also analyzed；5th step: by analyzing and comparing, it is thus achieved that have the surface texture of semimetal characteristic.
Description
Technical field
The present invention relates to BaC surface Half-metallic preparation technology.
Background technology
In recent years, inject efficient spin polarized current to quasiconductor, cause people in spintronics devices field
Great interest.But the mechanism injecting this spin polarization, people understand the most completely.One chief reason exists
In: during tediously long Quantum Transport, between spin injection source and Semiconductor substrate, create bigger impedance mismatching.Half gold
Belong to ferromagnet, show quasiconductor or insulating properties owing to showing in a spin direction on another direction of metallicity, cause
Near Fermi surface, produce the spin polarization of 100%, therefore regarded as preferably spin injection source by people.
Nowadays, it has been found that permitted multiple material and all there is above-mentioned half-metallic ferromagnetism, produce according to its Half-metallic
Reason different, semi-metallic is segmented into two classes.One class is the semimetal containing 3d/4d transition metal, we term it
D half-metallic ferromagnet, its magnetic moment is essentially from the 3d/4d track of transition metal.Another kind of half-metallic ferromagnet i.e. Organic Iron
Magnet, its magnetic moment is essentially from the 3d track of transition metal, or the 2p track of light element C, N, and the former is containing paramagnetic center
Non-pure organic ferromagnets, still falls within the category of d half-metallic ferromagnet, and the latter is pure organic ferromagnets, we term it sp
Half-metallic ferromagnet.
It addition, most of half-metallic ferromagnets are all to be applied in spintronics devices with the form of thin film or multilayer film
Go, and, even if having Half-metallic in bulk, when this half-metallic ferromagnet is fabricated to thin film or multilayer film,
Its surface or interface zone cannot guarantee that this kind of semimetal behavior still exists.Therefore, research half-metallic ferromagnet surface and
It for the preparation of spintronics devices and applies right and wrong with the interfacial structure of common semiconductor, electromagnetic property and stability thereof
The most necessary.
Therefore, existing process falls behind, and needs to improve.
Summary of the invention
The technical problem to be solved is to provide a kind of new BaC surface Half-metallic preparation technology.
Technical scheme is as follows: BaC surface Half-metallic preparation technology, comprises the following steps:
The first step: build the crystal structure of Sal type BaC, its lattice structure is optimized, it is thus achieved that balance lattice paprmeter aeq；
Second step: in balance lattice paprmeter aeqUnder, the density of states of BaC is calculated and analyzed, determines the BaC of bulk
There is good Half-metallic；
3rd step: build two kinds of surface textures of BaC<111>direction and be optimized, during optimizing, in order to as far as possible
Close to actual, it is allowed to the atom site relaxation of 5 layers in face of outer, other atom sites are fixed；
4th step: the density of states of the surface texture after calculation optimization is also analyzed, and utilizes graphic record to draw the state of surface texture
Density, and compare with the bulk density of states；
5th step: by analyzing and comparing, it is thus achieved that have the surface texture of semimetal characteristic.
Accompanying drawing explanation
Fig. 1-a is the crystal structure of Sal type BaC;
Fig. 1-b is the density of states of monolithic structure, and vertical dotted line represents Fermi surface；
Fig. 2-a is C-term surface texture;
Fig. 2-b is Ba-term surface texture；
Fig. 3 is the density of states of C-term surface texture, and dash area is the density of states of corresponding atom in monolithic structure, vertically empty
Line represents Fermi surface；
Fig. 4 is the density of states of Ba-term surface texture, and dash area is the density of states of corresponding atom in monolithic structure, vertically
Dotted line represents Fermi surface；
Fig. 5 is present invention process flow chart.
Detailed description of the invention
For the ease of understanding the present invention, below in conjunction with the accompanying drawings and specific embodiment, the present invention will be described in more detail.
This specification and accompanying drawing thereof give the preferred embodiment of the present invention, but, the present invention can be in many different forms
Realize, however it is not limited to the embodiment described by this specification.On the contrary, providing the purpose of these embodiments is to make the present invention
The understanding of disclosure more thorough comprehensively.
It should be noted that when a certain element is fixed on another element, be directly fixed on this another including by this element
Individual element, or this element is fixed on this another element by least one other element placed in the middle.When an element connects
Connect another element, including this element being directly connected to this another element or this element is placed in the middle by least one
Other element be connected to this another element.
BaC surface Half-metallic preparation technology, comprises the following steps:
The first step: build the crystal structure of Sal type BaC, its lattice structure is optimized, it is thus achieved that balance lattice paprmeter aeq；
Second step: in balance lattice paprmeter aeqUnder, the density of states of BaC is calculated and analyzed, determines the BaC of bulk
There is good Half-metallic；
3rd step: build two kinds of surface textures of BaC<111>direction and be optimized, during optimizing, in order to as far as possible
Close to actual, it is allowed to the atom site relaxation of 5 layers in face of outer, other atom sites are fixed；
4th step: the density of states of the surface texture after calculation optimization is also analyzed, and utilizes graphic record to draw the state of surface texture
Density, and compare with the bulk density of states；
5th step: by analyzing and comparing, it is thus achieved that have the surface texture of semimetal characteristic.
The material simulation software WIEN2K of worldwide earthquake disaster (FPLAPW) method based on first principle, I
Be simulated calculating to BaC bulk and surface nature thereof.The parameter used is as follows: use the exchange of GGA-PBE form to close
Joining functional and consider relativistic effect, the muffin-tin radius of Ba and C atom is all taken as 2.2 a.u., can have with blocking
Parameter RmtKmax closed is taken as 7.5, and first Brillouin-Zone integration is respectively provided with 12 × 12 × 12 Hes to bulk and surface texture
The k point of 12 × 12 × 1, certainly be in harmony circulation convergence criterion be 10-5 Ry/f.u.。
First, as shown in Fig. 1 (a), we build the Sal type structure of the BaC of bulk being optimized for and obtain it and put down
Weighing apparatus lattice paprmeter, a0=6.006 Å.Based on this, we use lattice paprmeter a of optimization0=6.006 electromagnetism calculating its bulk
Character, shown in its density of states such as Fig. 1 (b), from Fig. 1 (b) we it is clear that the BaC of bulk has obvious semimetal
Characteristic, the passage i.e. spun up display characteristic of semiconductor, the passage spinning downward display metallic character.
It follows that we pay close attention to the electromagnetic property on BaC surface.Monolithic structure based on our above-mentioned optimization, we
Set up possible for BaC<111>direction two kind surface texture, as shown in Figure 2 (a) and (b).Fig. 2 (a) is with C atom as end face
Surface texture, being designated as C-term, Fig. 2 (b) is the surface texture with Ba atom as end face, is designated as Ba-term.It is worth explanation
It is: to both surface textures to be all to take 9 layers of atom and added the vacuum composition of 15.Before calculating character, we are the most right
Both surfaces carry out structure optimization: allowing the atom site relaxation of 5 layers in face of outer, other atom sites are fixed.Structure optimization
After, we calculate the electromagnetic property of these two kinds of structures, and its density of states figure is as shown in Figure 3 and Figure 4.Meanwhile, in order to compare bulk knot
Structure and the electro qualitative difference of surface texture, also depict the atomic state density of corresponding bulk.From Fig. 3 and Fig. 4, we are permissible
See a stem-winding phenomenon: C-term surface and Ba-term surface maintain the semimetal characteristic in bulk, i.e. certainly
The electronics that electronic watch under rotation direction reveals metallic character and spins up has an energy gap near Fermi surface, shows insulation
Property.Therefore, two surfaces of C-term and Ba-term can regard the up-and-coming thin film being applied to spintronics devices as
Material.
It should be noted that above-mentioned each technical characteristic continues to be mutually combined, form various embodiments the most enumerated above,
It is accordingly to be regarded as the scope that description of the invention is recorded；Further, for those of ordinary skills, can add according to the above description
To improve or conversion, and all these modifications and variations all should belong to the protection domain of claims of the present invention.
Claims (1)
1.BaC surface Half-metallic preparation technology, it is characterised in that comprise the following steps:
The first step: build the crystal structure of Sal type BaC, its lattice structure is optimized, it is thus achieved that balance lattice paprmeter aeq；
Second step: in balance lattice paprmeter aeqUnder, the density of states of BaC is calculated and analyzed, determines the BaC tool of bulk
There is good Half-metallic；
3rd step: build two kinds of surface textures of BaC<111>direction and be optimized, during optimizing, in order to as far as possible
Close to actual, it is allowed to the atom site relaxation of 5 layers in face of outer, other atom sites are fixed；
4th step: the density of states of the surface texture after calculation optimization is also analyzed, and utilizes graphic record to draw the state of surface texture
Density, and compare with the bulk density of states；
5th step: by analyzing and comparing, it is thus achieved that have the surface texture of semimetal characteristic.
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| Application Number | Priority Date | Filing Date | Title |
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| CN201610732679.2A CN106252504A (en) | 2016-08-27 | 2016-08-27 | BaC surface Half-metallic preparation technology |
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| Application Number | Priority Date | Filing Date | Title |
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| CN201610732679.2A CN106252504A (en) | 2016-08-27 | 2016-08-27 | BaC surface Half-metallic preparation technology |
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| CN106252504A true CN106252504A (en) | 2016-12-21 |
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Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108341412A (en) * | 2018-01-31 | 2018-07-31 | 许昌学院 | One kind being based on the surfaces SrC Half-metallic preparation process |
| CN108365087A (en) * | 2018-01-31 | 2018-08-03 | 许昌学院 | A kind of preparation process based on the surfaces MnAs Half-metallic |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105405968A (en) * | 2015-11-03 | 2016-03-16 | 华中科技大学 | Method for adjusting half-metallic magnet electron energy band structure and product thereof |
| CN105609630A (en) * | 2016-02-01 | 2016-05-25 | 唐山市众基钢结构有限公司 | Ferromagnetic-antiferromagnetic thin film heterojunction structure, fabrication method thereof and magnetic storage device |
-
2016
- 2016-08-27 CN CN201610732679.2A patent/CN106252504A/en active Pending
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105405968A (en) * | 2015-11-03 | 2016-03-16 | 华中科技大学 | Method for adjusting half-metallic magnet electron energy band structure and product thereof |
| CN105609630A (en) * | 2016-02-01 | 2016-05-25 | 唐山市众基钢结构有限公司 | Ferromagnetic-antiferromagnetic thin film heterojunction structure, fabrication method thereof and magnetic storage device |
Non-Patent Citations (2)
| Title |
|---|
| G. Y. GAO等: "Half-metallic sp-electron ferromagnets in rocksalt structure: The case of SrC and BaC", 《CONDENSED MATTER PHYSICS》 * |
| 韩红培: "Co2VZ(Z=Ga,Al)薄膜半金属性及三维HgTe拓扑绝缘相研究", 《华中科技大学博士学位论文》 * |
Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108341412A (en) * | 2018-01-31 | 2018-07-31 | 许昌学院 | One kind being based on the surfaces SrC Half-metallic preparation process |
| CN108365087A (en) * | 2018-01-31 | 2018-08-03 | 许昌学院 | A kind of preparation process based on the surfaces MnAs Half-metallic |
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