1ST-PRINCIPLES CALCULATIONS FOR INTERSTITIAL FE IMPURITIES IN HCP SC, Y, TI, AND ZR

被引:36
作者
FROTAPESSOA, S
DEMELLO, LA
PETRILLI, HM
KLAUTAU, AB
机构
[1] Instituto de Física, Universidade de Sao Paulo, 01498-970, Sao Paulo, SP
关键词
D O I
10.1103/PhysRevLett.71.4206
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We have determined the electronic structure around interstitial Fe impurities in hcp Sc, Y, Ti, and Zr. The self-consistent calculations take lattice relaxation into account and were performed using the recently developed real space linear muffin-tin orbital scheme. This is the first time that such realistic calculations have been performed for isolated interstitial impurities in metals. In agreement with experiments, interstitial Fe was found to be nonmagnetic in these hosts; the calculated isomer shifts on both interstitial and substitutional Fe sites are also in excellent agreement with experiments.
引用
收藏
页码:4206 / 4209
页数:4
相关论文
共 27 条
[1]   ISOMER-SHIFTS AND THEIR RELATION TO CHARGE-TRANSFER IN DILUTE FE ALLOYS [J].
AKAI, H ;
BLUGEL, S ;
ZELLER, R ;
DEDERICHS, PH .
PHYSICAL REVIEW LETTERS, 1986, 56 (22) :2407-2410
[2]  
AKAI H, IN PRESS HYPERFINE I
[3]   ELECTRONIC-STRUCTURE OF IMPURITIES IN FERROMAGNETIC IRON .3. LIGHT INTERSTITIALS [J].
AKAI, M ;
AKAI, H ;
KANAMORI, J .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1987, 56 (03) :1064-1077
[4]  
Andersen O. K., 1985, HIGHLIGHTS CONDENSED
[5]   EXPLICIT, 1ST-PRINCIPLES TIGHT-BINDING THEORY [J].
ANDERSEN, OK ;
JEPSEN, O .
PHYSICAL REVIEW LETTERS, 1984, 53 (27) :2571-2574
[6]  
Antropov V P, 1989, PHYS MET METALLOGR, V68, P9
[7]   ELECTRONIC AND MAGNETIC-STRUCTURE OF 3D TRANSITION-METAL POINT-DEFECTS IN SILICON CALCULATED FROM 1ST PRINCIPLES [J].
BEELER, F ;
ANDERSEN, OK ;
SCHEFFLER, M .
PHYSICAL REVIEW B, 1990, 41 (03) :1603-1624
[8]   THEORETICAL EVIDENCE FOR LOW-SPIN GROUND-STATES OF EARLY INTERSTITIAL AND LATE SUBSTITUTIONAL 3D TRANSITION-METAL IONS IN SILICON [J].
BEELER, F ;
ANDERSEN, OK ;
SCHEFFLER, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (14) :1498-1501
[9]   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
[10]  
DEDERICHS PH, IN PRESS HYPERFINE I