Multiple scattering theory rid of free-electron poles

被引:5
作者
Dekker, JP
Lodder, A
Zeller, R
Tatarchenko, AF
机构
[1] FORSCHUNGSZENTRUM JULICH, FORSCHUNGSZENTRUM, INST FESTKORPERFORSCH, D-52425 JULICH, GERMANY
[2] INST HIGH PRESSURE PHYS, TROITSK 142092, RUSSIA
关键词
metals; point defects; electronic states (localized); POTENTIALS;
D O I
10.1016/0038-1098(96)00022-1
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The way out of the plaguing omnipresence of free-electron singularities in multiple scattering theory is presented. Both a supermatrix approach and a subtraction procedure are outlined. This opens the largely unexplored field of the electronic structure of interstitials and other non-lattice-site defects. Examples of the latter are the Frenkel pair defect and a defect corresponding to a migrating atom halfway along its jump path, being relevant to the process of electromigration induced failure. The ideas presented facilitate the up to now cumbersome calculations of electronic properties of other defects in dilute alloys as well.
引用
收藏
页码:1013 / 1017
页数:5
相关论文
共 19 条
[1]   SELF-CONSISTENT CLUSTER CALCULATIONS WITH CORRECT EMBEDDING FOR 3D, 4D, AND SOME SP IMPURITIES IN COPPER [J].
BRASPENNING, PJ ;
ZELLER, R ;
LODDER, A ;
DEDERICHS, PH .
PHYSICAL REVIEW B, 1984, 29 (02) :703-718
[2]   MULTIPLE-SCATTERING THEORY FOR SPACE-FILLING CELL POTENTIALS [J].
BUTLER, WH ;
GONIS, A ;
ZHANG, XG .
PHYSICAL REVIEW B, 1992, 45 (20) :11527-11541
[3]   EVALUATION OF THE FOURIER COEFFICIENTS OF GREEN-FUNCTIONS IN SOLIDS [J].
COLERIDGE, PT ;
MOLENAAR, J ;
LODDER, A .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (34) :6943-6953
[4]   VACANCY FORMATION ENERGIES OF FCC TRANSITION-METALS CALCULATED BY A FULL POTENTIAL GREEN-FUNCTION METHOD [J].
DRITTLER, B ;
WEINERT, M ;
ZELLER, R ;
DEDERICHS, PH .
SOLID STATE COMMUNICATIONS, 1991, 79 (01) :31-35
[5]  
ELLIALTIOGLU S, 1985, ANN INT S ELECTR STR, V15, P99
[6]   CALCULATING PROPERTIES WITH THE COHERENT-POTENTIAL APPROXIMATION [J].
FAULKNER, JS ;
STOCKS, GM .
PHYSICAL REVIEW B, 1980, 21 (08) :3222-3244
[7]   MULTIPLE-SCATTERING APPROACH TO BAND THEORY [J].
FAULKNER, JS .
PHYSICAL REVIEW B, 1979, 19 (12) :6186-6206
[8]   SOLUTION OF THE SCHRODINGER EQUATION IN PERIODIC LATTICES WITH AN APPLICATION TO METALLIC LITHIUM [J].
KOHN, W ;
ROSTOKER, N .
PHYSICAL REVIEW, 1954, 94 (05) :1111-1120
[9]   EARLY HISTORY OF MULTIPLE-SCATTERING THEORY FOR ORDERED SYSTEMS [J].
KORRINGA, J .
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1994, 238 (06) :341-360
[10]   ON THE CALCULATION OF THE ENERGY OF A BLOCH WAVE IN A METAL [J].
KORRINGA, J .
PHYSICA, 1947, 13 (6-7) :392-400