【正文】 MonteCarlo (1) ZnO ( P63mc) ( a=b= 197。 c= 197。 Zn ( ) O ( ) Monte Carlo ZnO 2 Zn 2 O ABC x = 2 / (2 A B C ) = 1 / (A B C ) (232) (232) 332 322 222 % % % 24 332 ZnO 36 Zn( ) 36 O( ) Co 0 1~7 Zn 7 (0,1), (0,2), (0,3), (0,4), (0,5), (0,6), (0,7) 7 Co Co ZnO Zn Co 0 Co 1 7 24 332 1 7 0 1 7 Co 32 (0,1), (0,2), (0,3), (0,4), (0,5), (0,6), (0,7) 7 Zn [1] [3] z Heisenberg (228) 2 ?H ∑Si (233) E = ?∑ J 0 i S 0S i ? K ∑ S i i ≠0 i i S0 0 Co J0i 0 Co Co ?∑J 0 i S 0Si i (229) m (T ) = ∑S i / N (234) i N Co 2 T 1 N A = ∑Ai N i=1 (2) Monte Carlo Monte Carlo 1 NUM 1 MCS (235) m T = ∑ ∑ m j NUM MCS i = 1 j =1 1 NUM (236) χT = ∑ χi NUM i =1 mj Monte Carlo (235) χi MCS Monte Carlo (236) mj (236) Monte Carlo (233) (S1→? S1) (235) ?E ?E≤0 ?E0 33 ω = exp( ??E / βT ) (235) Monte Carlo Monte Carlo (236) NUM 1 5 T (236) [0,1] ζ ζ≤ω mj MCS 1 4 Monte Carlo χj Monte Carlo (235) (236) mT χT 11000 K Tc 25 Monte Carlo 34 25 Monte Carlo Monte Carlo 1 1 5 MCS Monte Carlo (234) [86] MCS mj (235) MCS χi 2 6 NUM 1 5 MCS Monte Carlo {mj } s T ( mT ) ( χT ) [76] n 2 (237) S x = ζ = i=∑1(x i ? x) x n ?1 n ζx = (237) (238) n 2 (238) ∑(x i ?x) = ζ i =1 x n n ?1 n ( ) 1. VASP (Vienna Abinitio Simulation Package) CASTEP 1989 VAMP/VASP ( ) MD Pulay Vanderbilt (USPP) (PAW) 35 2. Wien2K — ( ) (L)APW + (lo) W2web (WIEN to WEB) ( ) Wien2K X Bader “ ” ( ) X LDA GGA metaGGA LDA+U 230 36 3 ZnO ZnO Mn ZnO GaN [78] Pan [21, 23, 24] C ZnO ZnO ZnO Pan C ZnO C 181。B C C C ZnO C ~ 181。B 400 K C ZnO CZnO ( ) C ZnO ZnO ZnO 222 8 ZnO 16 Zn O 31 1 2 3 C 1 Zn 2 O 3 XZn X Zn XO X O Xi X 37 % Vasp (GGA) 500 eV HellmannFeynman 100 meV/197。 555 MP [88] ZnO a= nm c= nm (a= nm c= nm) [8991] C Zn O ?Ef ?E f = E (N Zn , N O ) ? (N Zn ? N O )181。Zn ?N O E ZnO + qεF ( 31) (31) () ?E f = E ZnO :X ? E ZnO ?nE X + mE Zn + k EO ( 32) 2 2 EZnO :X X ZnO EZnO ZnO n m k Zn O (a) (b) 31 ZnO 222 (a) (b) (a) 1 2 3 Zn( ) 36 O( ) 38 C ZnO (32) Vasp C eV Zn eV O ? eV ZnO eV Zn8O8 eV Duan [74] 1 C O Pan [24] C ZnO 1 C ZnO X O XZn Xi (eV) (eV) (181。B) C ZnO C O C Pan [26] C ZnO (1 C O 2 C ) C O Wien2K[9294] (GGA)[95] PW91 444 MonkhorstPack 1105 eV (SCF) muffintin [9698] Zn C O muffintin nm muffintin 39 PBE96 k 2022 1105 Ry mRy C O 2 C O C 181。B O 181。B Zn Zn C C Zn ~ 181。B C Zn C ZnO C Zn O 2 181。B [99101] 2 C Zn (181。B) (181。B) C Zn O Zn O Zn O Zn O Zn O Zn O Zn O Zn C ZnO 32 33 C ZnO C ZnO 100% C ZnO 40 50 40 (state/eV) 30 20 10 0 10 20 30 40 5 0 5 10 10 (eV) 32 C O EF (eV) R Γ Χ Μ Γ 33 C C ZnO C Zn Zns C 2p 2p eV C ( 181。B) Zn 181。B 181。B Pan [24] 0 EF R Γ Χ Μ Γ O C O 34 (LDOS) C2p Zn3s 9 eV C 181。B/C C2p O 181。B/C 41