FAST AND VERSATILE METHOD FOR FULL-POTENTIAL TOTAL ENERGIES - APPLICATIONS TO ORDERED AND DISORDERED ALLOYS

被引：4

作者：

ANTROPOV, VP

HARMON, BN

机构：

[1] Ames Laboratory, Department of Physics, Iowa State University, Ames

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.51.1918

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A fast linearized method for electronic-structure calculations is introduced and shown to be applicable to disordered alloys and a variety of other systems. The method allows a full-potential solution to the local-density-approximation equations for both ordered and substitutional alloys. The method was used for the challenging problems of evaluating the elastic constants and the relaxation around impurities. As a demonstration of the applicability of the method for more open structures, the vibrational frequencies of doped fullerenes were successfully calculated. © 1995 The American Physical Society.

引用

页码：1918 / 1921

页数：4

共 32 条

[1] ABINITIO CALCULATIONS OF THE ELECTRONIC TOPOLOGICAL TRANSITION IN LI-MG ALLOYS [J].

ABRIKOSOV, IA ;

VEKILOV, YH ;

KORZHAVYI, PA ;

RUBAN, AV ;

SHILKROT, LE .

SOLID STATE COMMUNICATIONS, 1992, 83 (11) :867-870

[2] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[3] ILLUSTRATION OF THE LINEAR-MUFFIN-TIN-ORBITAL TIGHT-BINDING REPRESENTATION - COMPACT ORBITALS AND CHARGE-DENSITY IN SI [J].

ANDERSEN, OK ;

PAWLOWSKA, Z ;

JEPSEN, O .

PHYSICAL REVIEW B, 1986, 34 (08) :5253-5269

[4]

Antropov V P, 1989, PHYS MET METALLOGR, V68, P9

[5] PHONONS, ELECTRON-PHONON, AND ELECTRON-PLASMON COUPLING IN C-60 COMPOUNDS [J].

ANTROPOV, VP ;

GUNNARSSON, O ;

LIECHTENSTEIN, AI .

PHYSICAL REVIEW B, 1993, 48 (10) :7651-7664

[6] COULOMB INTEGRALS AND MODEL HAMILTONIANS FOR C-60 [J].

ANTROPOV, VP ;

GUNNARSSON, O ;

JEPSEN, O .

PHYSICAL REVIEW B, 1992, 46 (20) :13647-13650

[7]

ANTROPOV VP, UNPUB

[8] VIBRATIONAL RAMAN AND INFRARED-SPECTRA OF CHROMATOGRAPHICALLY SEPARATED C60 AND C70 FULLERENE CLUSTERS [J].

BETHUNE, DS ;

MEIJER, G ;

TANG, WC ;

ROSEN, HJ ;

GOLDEN, WG ;

SEKI, H ;

BROWN, CA ;

DEVRIES, MS .

CHEMICAL PHYSICS LETTERS, 1991, 179 (1-2) :181-186

[9] LOCAL MAGNETIC MOMENT ASSOCIATED WITH AN IRON ATOM DISSOLVED IN VARIOUS TRANSITION METAL ALLOYS [J].

CLOGSTON, AM ;

WILLIAMS, HJ ;

SHERWOOD, RC ;

CORENZWIT, E ;

PETER, M ;

MATTHIAS, BT .

PHYSICAL REVIEW, 1962, 125 (02) :541-+

[10]

DEDERICHS PH, 1992, MATER RES SOC SYMP P, V253, P185, DOI 10.1557/PROC-253-185

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