VIBRATIONAL FREQUENCIES AND STRUCTURAL-PROPERTIES OF TRANSITION-METALS VIA TOTAL-ENERGY CALCULATIONS

被引:142
作者
HO, KM
FU, CL
HARMON, BN
WEBER, W
HAMANN, DR
机构
[1] IOWA STATE UNIV SCI & TECHNOL,DEPT PHYS,AMES,IA 50011
[2] KERNFORSCHUNGSZENTRUM KARLSRUHE GMBH,INST ANGEW KERNPHYS 1,D-7500 KARLSRUHE 1,FED REP GER
[3] BELL TEL LABS INC,MURRAY HILL,NJ 07974
关键词
D O I
10.1103/PhysRevLett.49.673
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
引用
收藏
页码:673 / 676
页数:4
相关论文
共 31 条
[1]   CHARGE-DENSITY DISTORTIONS AND LATTICE-DYNAMICS - GENERAL THEORY AND APPLICATION TO NB [J].
ALLEN, PB .
PHYSICAL REVIEW B, 1977, 16 (12) :5139-5146
[2]   NORM-CONSERVING PSEUDOPOTENTIALS [J].
HAMANN, DR ;
SCHLUTER, M ;
CHIANG, C .
PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497
[3]  
HANKE W, 1976, PHYS REV LETT, V37, P1560, DOI 10.1103/PhysRevLett.37.1560
[4]   TOTAL-ENERGY CALCULATIONS FOR SI WITH A 1ST-PRINCIPLES LINEAR-COMBINATION-OF-ATOMIC-ORBITALS METHOD [J].
HARMON, BN ;
WEBER, W ;
HAMANN, DR .
PHYSICAL REVIEW B, 1982, 25 (02) :1109-1115
[5]   VIBRATIONAL FREQUENCIES VIA FROZEN PHONONS [J].
HARMON, BN ;
WEBER, W ;
HAMANN, DR .
JOURNAL DE PHYSIQUE, 1981, 42 (NC6) :628-630
[6]   EXPLICIT LOCAL EXCHANGE-CORRELATION POTENTIALS [J].
HEDIN, L ;
LUNDQVIS.BI .
JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, 1971, 4 (14) :2064-&
[7]   FORMATION OF OMEGA PHASE IN TITANIUM AND ZIRCONIUM ALLOYS - A REVIEW [J].
HICKMAN, BS .
JOURNAL OF MATERIALS SCIENCE, 1969, 4 (06) :554-&
[8]   MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS [J].
IHM, J ;
ZUNGER, A ;
COHEN, ML .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (21) :4409-4422
[9]   QUANTUM-MECHANICAL FORCE CALCULATIONS IN SOLIDS - THE PHONON-SPECTRUM OF SI [J].
IHM, J ;
YIN, MT ;
COHEN, ML .
SOLID STATE COMMUNICATIONS, 1981, 37 (06) :491-494
[10]  
IHM J, 1981, PHYS REV B, V23, P1376