GENERAL EXPRESSIONS FOR REDUCING THE SLATER-KOSTER LINEAR COMBINATION OF ATOMIC ORBITALS INTEGRALS TO THE 2-CENTER APPROXIMATION

被引:81
作者
SHARMA, RR
机构
来源
PHYSICAL REVIEW B | 1979年 / 19卷 / 06期
关键词
D O I
10.1103/PhysRevB.19.2813
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
This paper contains a derivation of general expressions for reducing Slater-Koster integrals Eij(l,m,n) to the two-center approximation for orbitals i (and j) having arbitrary angular momentum quantum numbers; l,m,n describe the location of one center relative to the other. This has allowed the author to check the entries in Table I of the Slater-Koster paper and provides a means for extending these entries to include states of higher angular momenta. The derived general expressions are especially useful for machine calculations when a large number of particular expressions are required to be evaluated. As a collateral result the missing factors in the energy matrix elements along the Δ line for the face-centered cubic structure given by Slater and Koster and reviewed by Reitz have been noted. © 1979 The American Physical Society.
引用
收藏
页码:2813 / 2823
页数:11
相关论文
共 36 条
[31]   NUCLEAR-QUADRUPOLE INTERACTIONS IN SEVERAL RARE-EARTH IRON GARNETS [J].
SHARMA, RR .
PHYSICAL REVIEW B, 1972, 6 (11) :4310-&
[32]   NUCLEAR QUADRUPOLE MOMENT OF AL-27 IN AL2O3 [J].
SHARMA, RR .
PHYSICAL REVIEW LETTERS, 1970, 25 (23) :1622-&
[33]   REFORMULATION OF COHERENT POTENTIAL APPROXIMATION AND ITS APPLICATIONS [J].
SHIBA, H .
PROGRESS OF THEORETICAL PHYSICS, 1971, 46 (01) :77-&
[34]   SIMPLIFIED LCAO METHOD FOR THE PERIODIC POTENTIAL PROBLEM [J].
SLATER, JC ;
KOSTER, GF .
PHYSICAL REVIEW, 1954, 94 (06) :1498-1524
[35]   D-BAND SURFACE STATES ON TRANSITION-METAL PEROVSKITE CRYSTALS .1. QUALITATIVE FEATURES AND APPLICATION TO SRTIO3 [J].
WOLFRAM, T ;
KRAUT, EA ;
MORIN, FJ .
PHYSICAL REVIEW B, 1973, 7 (04) :1677-1694
[36]   BAND STRUCTURE AND FERMI SURFACE OF FERROMAGNETIC NICKEL [J].
ZORNBERG, EI .
PHYSICAL REVIEW B, 1970, 1 (01) :244-&