PSEUDOPOTENTIAL TOTAL-ENERGY STUDY OF THE TRANSITION FROM RHOMBOHEDRAL GRAPHITE TO DIAMOND

被引:199
作者
FAHY, S [1 ]
LOUIE, SG [1 ]
COHEN, ML [1 ]
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, DIV COMP SCI, BERKELEY, CA 94720 USA
来源
PHYSICAL REVIEW B | 1986年 / 34卷 / 02期
关键词
D O I
10.1103/PhysRevB.34.1191
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:1191 / 1199
页数:9
相关论文
共 27 条
[21]   ELECTRON ENERGY BAND STRUCTURE AND ELECTRONIC PROPERTIES OF RHOMBOHEDRAL GRAPHITE [J].
MCCLURE, JW .
CARBON, 1969, 7 (04) :425-+
[22]  
Nath NSN, 1935, P INDIAN ACAD SCI, VA2, P143
[23]   TOTAL ENERGIES OF DIAMOND (111) SURFACE RECONSTRUCTIONS BY A LINEAR COMBINATION OF ATOMIC ORBITALS METHOD [J].
VANDERBILT, D ;
LOUIE, SG .
PHYSICAL REVIEW B, 1984, 30 (10) :6118-6130
[24]   CALCULATION OF PHONON-PHONON INTERACTIONS AND THE ABSENCE OF 2-PHONON BOUND-STATES IN DIAMOND [J].
VANDERBILT, D ;
LOUIE, SG ;
COHEN, ML .
PHYSICAL REVIEW LETTERS, 1984, 53 (15) :1477-1480
[25]   TOTAL ENERGY MINIMIZATION FOR DIAMOND (111) SURFACES - SUPPORT FOR AN UNDIMERIZED PI-BONDED CHAIN RECONSTRUCTION [J].
VANDERBILT, D ;
LOUIE, SG .
PHYSICAL REVIEW B, 1984, 29 (12) :7099-7101
[26]   STRUCTURAL THEORY OF GRAPHITE AND GRAPHITIC SILICON [J].
YIN, MT ;
COHEN, ML .
PHYSICAL REVIEW B, 1984, 29 (12) :6996-6998
[27]   SELF-CONSISTENT LCAO CALCULATION OF ELECTRONIC PROPERTIES OF GRAPHITE .1. REGULAR GRAPHITE LATTICE [J].
ZUNGER, A .
PHYSICAL REVIEW B, 1978, 17 (02) :626-641