TOTAL-ENERGY CALCULATIONS FOR INTERMETALLIC COMPOUNDS WITH A 1ST-PRINCIPLES LINEAR COMBINATION OF ATOMIC ORBITALS METHOD

被引:19
作者
HAFNER, J [1 ]
WEBER, W [1 ]
机构
[1] KERNFORSCHUNGSZENTRUM,INST NUKL FESTKORPERPHYS 1,D-7500 KARLSRUHE,FED REP GER
来源
PHYSICAL REVIEW B | 1986年 / 33卷 / 02期
关键词
D O I
10.1103/PhysRevB.33.747
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:747 / 754
页数:8
相关论文
共 47 条
[1]   LINEAR METHODS IN BAND THEORY [J].
ANDERSEN, OK .
PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083
[2]  
ANDERSON PW, 1963, CONCEPTS SOLIDS, P6
[3]  
[Anonymous], 1958, HDB LATTICE SPACINGS
[4]  
APPELBAUM JA, 1980, TRANSITION METALS, P111
[5]   SELF-CONSISTENT LINEAR-MUFFIN-TIN-ORBITAL STUDIES OF I-II INTERMETALLIC COMPOUNDS - LIZN AND LICD [J].
ASADA, T ;
JARLBORG, T ;
FREEMAN, AJ .
PHYSICAL REVIEW B, 1981, 24 (02) :857-863
[6]   SELF-CONSISTENT ELECTRONIC-STRUCTURE OF THE INTERMETALLIC COMPOUND LIAL [J].
ASADA, T ;
JARLBORG, T ;
FREEMAN, AJ .
PHYSICAL REVIEW B, 1981, 24 (02) :510-516
[7]  
Barin I., 2013, THERMOCHEMICAL PROPE
[8]  
BARRETT CS, 1948, T AM I MIN MET ENG, V175, P579
[9]   X-RAY STUDY OF THE ALKALI METALS AT LOW TEMPERATURES [J].
BARRETT, CS .
ACTA CRYSTALLOGRAPHICA, 1956, 9 (07) :671-677
[10]   TOTAL ENERGY AND PRESSURE IN THE GAUSSIAN-ORBITALS TECHNIQUE .1. METHODOLOGY WITH APPLICATION TO THE HIGH-PRESSURE EQUATION OF STATE OF NEON [J].
BOETTGER, JC ;
TRICKEY, SB .
PHYSICAL REVIEW B, 1984, 29 (12) :6425-6433