SiC Si Si Si 3 SiC Si SiC Metastable Solvent Epitaxy MSE MSE SiC MSE SiC SiC 3C,4H,6H-SiC 4H-SiC(11-20) 4H-SiC (0001) Si Si C 3 C 1
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1 SiC
2 SiC Si Si Si 3 SiC Si SiC Metastable Solvent Epitaxy MSE MSE SiC MSE SiC SiC 3C,4H,6H-SiC 4H-SiC(11-20) 4H-SiC (0001) Si Si C 3 C 1
3 SiC SiC SiC MSE MSE SiC SiC MedeA MSE
4 Si C A MedeA 49 A A A A A A A A.4 VASP A A A B maple 54 3
5 1 1.1 SiC Si C 19 SiC Lery [1] SiC 10mm Si SiC Tairov 6H-SiC Si 6H-SiC SiC 1980 SiC pn
6 SiC 1.2 SiC SiC silicon : Si carbon : C Si C 18% c 100 3C- 4H- 6H-SiC 1.1 Si-C C : H : R : 3C - SiC - SiC [2] SiC Si C 1/4 C 1/4 Si Si C a b c 180 a* b* c* SiC 3C-SiC abcabc 4H-SiC 6H-SiC aba*c* abcb*a*c* C- 4H- 6H-SiC 3C-SiC 3 4H- 6H-SiC SiC SiC SiC Si 5
7 1.1: SiC C Si Si 1/4C 4 SiC SiC 6
8 1.2: 3C-SiC 1.3: 4H-SiC 7
![1.4: 6H-SiC Si Si [3] 3C-SiC 6H-SiC](/docs-images/89/99478718/images/9-0.jpg "4H-SiC SiC 0001 0001 Si 000-1 C SiC")
9 1.4: 6H-SiC Si Si [3] 3C-SiC 6H-SiC 4H-SiC SiC Si C SiC [4] 8
10 1.5: (Si GaAs) SiC GaN. 1.4 SiC 3 3C-SiC (111) (1-10) (11-2) 4H- 6H- SiC (0001) (11-20) (1-100) (0001) (11-20) (1-100) MAYA 4H-SiC (0001) -SiC SiC 1 Si 0001 Si C C 1.6 SiC 12% Si C Si C C Si Si (11-20) 9
11 1.6: SiC (0001). -SiC (0001) (0001) [11-20] SiC Si C MOS (1-100) (0001) (11-20) (0001) [1-100] Si C 3C-SiC 3 4H- 6H-SiC 3 (111) (0001) (1-10) (11-20) (11-2) (1-100)
12 1.7: SiC (11-20). 1.8: SiC (1-100). 11
13 1.9: SiC (111) (0001). 1.10: SiC (1-10) (11-20). 12
14 1.11: SiC (11-2) (1-100). 1.5 ( 1.12 ) [5] 1.6 MSE MSE 13
15 1.12: (11-20) 4H-SiC. 14
16 1.6.1 MSE SiC( 4H-SiC 3C-SiC) Si (1700 ) ( 1.13) 4H-SiC (seed) 3C-SiC (feed) feed seed SiC 1.13: MSE C-SiC 4H-SiC 3C-SiC 4H-SiC Si-C C-SiC 4H-SiC SiC
17 1.14: Si-C MSE Si SiC MSE ( 1.15) MSE elementary structure 1.16 MSE MSE
18 1.15: 1.16: 17
![1.17: [6]](/docs-images/89/99478718/images/19-0.jpg "18")
19 1.17: [6] 18
20 2 SiC MedeA 3C-,4H-,6H-SiC 2. VASP(Vienna Ab-initio Simulation Package) 3. VASP SiC MedeA MedeA MedeA Windows 19
21 2.2.2 MedeA 3C-SiC (POSCAR) (F-43m) 3C-SiC (VASP) Direct x y z x y z Direct 4 4 Direct x y z
22 4H-,6H-SiC (P6_3mc) 4H_SiC (VASP) Direct (P6_3mc) 6H_SiC (VASP) Direct
23 : MedeA 3C-SiC [7] 22
24 2.2: MedeA 4H-SiC 2.3: MedeA 6H-SiC 23
25 3C-SiC x y z 2 2 2, 4H- 6H-SiC MedeA Supercell Builder 2.4: 3C-SiC 2*2* [8]
26 2.5: 4H-SiC 2*2*2 2.6: 6H-SiC 2*2*2 25
27 C- 4H- 6H-SiC 2.7: 3C-SiC (a)(111) (b)(1-10) (c)(11-2) 26
28 2.8: 4H-SiC (a)(0001) (b)(11-20) (c)(1-100) 27
29 2.9: 6H-SiC (a)(0001) (b)(11-20) (c)(1-100) 28
30 2.3 VASP code 3 GGA(generalizad gradient approximation) PAW(projector augmented wave) VASP MedeA INCAR KPOINTS K autocalc POSCAR POTCAR. res.energy 29
31 2.4 E slab E bulk E E = E slab E bulk > 0 (2.1) S E surf 2.2 E surf = E S (2.2) 2.5 3C-SiC (111) 3C- 4H- 6H-SiC C- 4H- 6H-SiC MSE MSE MSE SiC. 30
32 2.10: 3C-SiC (111) (a)3c-sic (b) 2.1: 3C-SiC ev (111) (1-10) (11-2)
33 2.2: 4H-SiC ev (0001) (11-20) (1-100) : 6H-SiC ev (0001) (11-20) (1-100) : 3C- 4H- 6H-SiC (J/m 2 ) (0001) (11-20) (1-100) 3C-SiC H-SiC H-SiC
34 2.11: : MSE 33
35 2.12 4H-SiC 3C-SiC 4H-SiC 3C-SiC 4H-SiC H-SiC(11-20) 4H-SiC (0001) 2.13: MSE 34
36 3 2 SiC MedeA VASP code 3.1 4H-SiC(0001) 4H-SiC(0001) Si C C MedeA - - 4H-SiC
37 1. MedeA 4H-SiC (0001) Si C C z 2. VASP(Vienna Ab-initio Simulation Package) 3. VASP Si C C Si C 4H-SiC (0001) Si (000-1) C Si C 3.1 Si C 3.1 Si C Si-C Si C Si Si C C Si C C Si Si C z MedeA 36
38 3.1: Si C 3.2: 37
39 3.3: C1 38
40 3.4:
41 3.4 3, : , , C 40
42 3.1: 3.4 1,2,3 Si Si : 3.5 1,2,3 Si Si
43 , : 3.4 1,2,3 (ev) : 3.5 1,2,3 (ev) Si Si C C C C SiC C Si Si 3.4 C Si C 42
44 3.6: Si C 1,2, : Si C C 1,2,
45 3.8: C 1,2,3 44
46 4 3C- 4H- 6H-SiC (0001) (11-20) (1-100) 4H-SiC(11-20) 4H-SiC (0001) (0001) (0001) polar( ) Si Si C z Si C Si C 45
47 4.1: :
48 47
49 [1] S.T.Sheppard,et al: Characteristics of Inversion-Chemical and Buried-Channel MOS Devices in 6H-SiC, IEEE Trans.,on Electron Device,41 (1994) [2] SiC [3] Kenji/5046/sic2.html (2008/2/5 ) [4] SiC 2003 [5] 2006 [6] 2002 [7] (2008/2/2 ) [8] tshimizu/abinitio/supercell method.htm (2008/2/2 ) 48
50 A MedeA A.1 A.1.1 File MedeA File > New Untitled A MedeA Edit > Edit structure... Edit Symmetry Strucute Editor P1 Spacegroup: 3C SiC F-43m 4H 6H-SiC P6 3 mc Primitive OK A a=b=c=10, = = =90 49
51 2. MedaA Edit > Edit strucute Structure Editor Cell Edit Cell C SiC F-43m a 3C SiC 4.36 A: 4.36 A.1: 3C SiC A B C α β γ H 6H SiC P6 3 mc a,c 4H SiC a,c A: 3.08 C: H SiC a,c A: 3.08 C: A.2: 4H SiC A B C α β γ A.3: 6H SiC A B C α β γ A MedeA Edit > Edit structure... Structure Editor Add Atom 50
52 Add Atom.. Structure Editor 2. C Element C SiC C Si Si Si A.4: 3C SiC Name X Y Z Si C A.5: 4H SiC Name X Y Z Si Si C C A.6: 6H SiC Name X Y Z Si Si Si C C C
53 A.2 1. Edit > Build supercells Supercell Builders number of cell OK A.3 1. Edit > Build surface Surface Builders Miller Indices OK A.4 VASP A SiC MedeA Tools > VASP.4.6 VASP.4.6 VASP.4.6 > RUN 2. Calculation Type of calculation Single Point Structure Optimization Structure Optimization Parameters 3 Tile 4H-SiC 4H-SiC Run 52
54 A takeda3 remote 4 Job Job (pending) Run A MedeA Job Control > View and Job Control 2. Jobs 3. Status Status 4. Status finished 5. Available Output Files Job.out 6. Job.out ( ) 53
55 B maple 4H-SiC-2*2*1-001 (0001) S:=sqrt(3)*a^2/2; a:= *10^(-10); evalf(s); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); 1 (1/2) 2-3 a G:=evalf(dE2/S); restart; 4H-SiC-2*2*1-110 (11-20) S:= *10^(-10)* *10^(-10); 54
56 E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); G:=evalf(dE2/S); restart; 4H-SiC-2*2*1-100 (1-100) S:= *10^(-10)* *10^(-10); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); G:=evalf(dE2/S); restart; 6H-SiC-2*2*1-001 (0001) S:=3.09*10^(-10)*2.6761*10^(-10); E1:= ; 55
57 E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); G:=evalf(dE2/S); restart; 6H-SiC-2*2*1-110 (11-20) S:= *10^(-10)*15.148*10^(-10); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); G:=evalf(dE2/S); restart; 6H-SiC-2*2*1-100 (1-100) S:=15.148*10^(-10)* *10^(-10); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); 56
58 G:=evalf(dE2/S); restart; 3C-SiC-2*2*2- (111) S:= *10^(-10)* *10^(-10); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); G:=evalf(dE2/S); C-SiC-2*2*2(1-10) restart; S:= *10^(-10)*4.36*10^(-10); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19);
59 G:=evalf(dE2/S); restart; 3C-SiC-2*2*2- (11-2) S:= *10^(-10)*7.5517*10^(-10); E1:= ; E2:= ; de:=(e2-e1)/2; de2:=de* *10^(-19); G:=evalf(dE2/S);
SiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 1
QMAS SiC 7661 24 2 28 SiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 100) MedeA SiC QMAS - C Si (0001)
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phonopy phonon-dispersion phonon-dos MedeA phonopy phonopy, phonopy MedeA phonopy MedeA Moruzzi Quasi-harmonic MedeA,Quasi-harmonic phonopy phonopy.
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