AN EMBEDDING METHOD FOR INTERFACE ELECTRONIC-STRUCTURE CALCULATIONS

被引:4
作者
FARQUHAR, CP [1 ]
INGLESFIELD, JE [1 ]
机构
[1] SCI & ENGN RES COUNCIL, DARESBURY LAB, WARRINGTON WA4 4AD, ENGLAND
关键词
D O I
10.1088/0953-8984/1/3/011
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
引用
收藏
页码:599 / 610
页数:12
相关论文
共 12 条
[1]   AN EMBEDDING APPROACH FOR SURFACE CALCULATIONS [J].
BENESH, GA ;
INGLESFIELD, JE .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1984, 17 (09) :1595-1606
[2]   ABINITIO (GAAS)3(ALAS)3 (001) SUPERLATTICE CALCULATIONS - BAND OFFSETS AND FORMATION ENTHALPY [J].
BYLANDER, DM ;
KLEINMAN, L .
PHYSICAL REVIEW B, 1987, 36 (06) :3229-3236
[3]   SPECIAL POINTS IN 2-DIMENSIONAL BRILLOUIN ZONE [J].
CUNNINGHAM, SL .
PHYSICAL REVIEW B, 1974, 10 (12) :4988-4994
[4]   SELF-CONSISTENCY ITERATIONS IN ELECTRONIC-STRUCTURE CALCULATIONS [J].
DEDERICHS, PH ;
ZELLER, R .
PHYSICAL REVIEW B, 1983, 28 (10) :5462-5472
[5]   ELECTRON DISTRIBUTIONS AT BULK NICKEL-SOLID INTERFACES EXAMINED BY ELECTRON INDUCED X-RAY-EMISSION SPECTROSCOPY [J].
FARGUES, D ;
VERGAND, F ;
BONNELLE, C .
SURFACE SCIENCE, 1985, 163 (2-3) :489-497
[6]   SURFACE ELECTRONIC-STRUCTURE - EMBEDDED SELF-CONSISTENT CALCULATIONS [J].
INGLESFIELD, JE ;
BENESH, GA .
PHYSICAL REVIEW B, 1988, 37 (12) :6682-6700
[7]   A METHOD OF EMBEDDING [J].
INGLESFIELD, JE .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1981, 14 (26) :3795-3806
[8]   TECHNIQUE FOR RELATIVISTIC SPIN-POLARIZED CALCULATIONS [J].
KOELLING, DD ;
HARMON, BN .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (16) :3107-3114
[9]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[10]   LINEARIZED AUGMENTED PLANE-WAVE METHOD FOR THE ELECTRONIC BAND-STRUCTURE OF THIN-FILMS [J].
KRAKAUER, H ;
POSTERNAK, M ;
FREEMAN, AJ .
PHYSICAL REVIEW B, 1979, 19 (04) :1706-1719