TOTAL ENERGIES OF DIAMOND (111) SURFACE RECONSTRUCTIONS BY A LINEAR COMBINATION OF ATOMIC ORBITALS METHOD

被引:204
作者
VANDERBILT, D [1 ]
LOUIE, SG [1 ]
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
来源
PHYSICAL REVIEW B | 1984年 / 30卷 / 10期
关键词
D O I
10.1103/PhysRevB.30.6118
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:6118 / 6130
页数:13
相关论文
共 39 条
[1]   NEW APPROACH FOR SOLVING THE DENSITY-FUNCTIONAL SELF-CONSISTENT-FIELD PROBLEM [J].
BENDT, P ;
ZUNGER, A .
PHYSICAL REVIEW B, 1982, 26 (06) :3114-3137
[2]  
BROYDEN CG, 1965, MATH COMPUT, V19, P577, DOI DOI 10.1090/S0025-5718-1965-0198670-6
[3]   PI-BONDED MOLECULAR AND CHAIN MODELS FOR THE SI(111) SURFACE [J].
CHADI, DJ .
PHYSICAL REVIEW B, 1982, 26 (08) :4762-4765
[4]   MULTIPLE BONDING ON C(111)-2X1 SURFACES - SURFACE STRUCTURAL DETERMINATION FROM ENERGY MINIMIZATION [J].
CHADI, DJ .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1984, 2 (02) :948-951
[5]  
CHADI DJ, COMMUNICATION
[6]  
CHADI DJ, 1983, 9TH P INT VAC C 5TH, P80
[7]   1ST-PRINCIPLES LINEAR COMBINATION OF ATOMIC ORBITALS METHOD FOR THE COHESIVE AND STRUCTURAL-PROPERTIES OF SOLIDS - APPLICATION TO DIAMOND [J].
CHELIKOWSKY, JR ;
LOUIE, SG .
PHYSICAL REVIEW B, 1984, 29 (06) :3470-3481
[8]   DIFFERENTIAL REFLECTIVITY OF SI(111)2X1 SURFACE WITH POLARIZED-LIGHT - A TEST FOR SURFACE-STRUCTURE [J].
CHIARADIA, P ;
CRICENTI, A ;
SELCI, S ;
CHIAROTTI, G .
PHYSICAL REVIEW LETTERS, 1984, 52 (13) :1145-1147
[9]   LOW-ENERGY ELECTRON-DIFFRACTION FROM SI(111)-2 X 1 - THEORY AND EXPERIMENT [J].
FEDER, R ;
MONCH, W ;
AUER, PP .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (05) :L179-L184
[10]   NORM-CONSERVING PSEUDOPOTENTIALS [J].
HAMANN, DR ;
SCHLUTER, M ;
CHIANG, C .
PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497