ELECTRONIC-STRUCTURE CALCULATIONS FOR AMORPHOUS SOLIDS USING THE RECURSION METHOD AND LINEAR MUFFIN-TIN ORBITALS - APPLICATION TO FE80B20

被引：111

作者：

NOWAK, HJ ^{[1
]}

ANDERSEN, OK ^{[1
]}

FUJIWARA, T ^{[1
]}

JEPSEN, O ^{[1
]}

VARGAS, P ^{[1
]}

机构：

[1] UNIV SANTIAGO, DEPT FIS, SANTIAGO 2, CHILE

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.44.3577

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We describe a method for performing density-functional calculations for topologically disordered condensed matter. This method combines the recursion and the linear-muffin-tin-orbital (LMTO) methods, and uses the tight-binding representation. In the present version, the LMTO matrix elements are evaluated in the atomic-sphere approximation (ASA). Various levels of approximation for the ASA Hamiltonian, such as the two-center tight-binding one, are systematically derived and tested. The method is applied to crystalline bcc Fe and to amorphous Fe80B20. Charge self-consistency is only treated for the average Fe and the average B atoms. The Fe-B bonding is found to be covalent. A Stoner theory is derived and used to describe the ferromagnetism. The structures of our density of states for ferromagnetic Fe80B20 agree in detail with reliable photoemission data.

引用

页码：3577 / 3598

页数：22

共 55 条

[1] A LINEAR PREDICTION OF THE RECURSION COEFFICIENTS [J].