Published June 1994 | Version v1
Journal article Metadata-only

Multiparticle correlation in density functional method. Application to calculation of equilibrium properties of transition metals

Creators

  • 1. Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Moscow (Russian Federation). Inst. Atomnoj Ehnergii

Description

A new form of density functional has been proposed to take account of interatomic correlations of valent d-electrons in 3d-metals, vanadium, niobium, technetium, manganese in particular. The functional has been constructed using Gutzwiller's correlation to find basic state energy in the systems with correlations. The technetium proposed has been applied to calculation of elementary cell volume and compressibility for a number of 3d-and 4d-metals. 20 refs., 2 tabs

Additional details

Additional titles

Original title (Russian)
Многочастичные корреляции в методе функционала плотности. Приложение к вычислению равновесных свойст переходных металлов

Publishing Information

Journal Title
Fizika Metallov i Metallovedenie
Journal Volume
77
Journal Issue
6
Journal Page Range
p. 5-12.
ISSN
0015-3230
CODEN
FMMEA9

INIS

Country of Publication
Russian Federation
Country of Input or Organization
Russian Federation
INIS RN
26053592
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S36: MATERIALS SCIENCE;
Descriptors DEI
ANALYTICAL SOLUTION; BINDING ENERGY; COMPRESSIBILITY; CORRELATION FUNCTIONS; CRYSTAL LATTICES; INTERATOMIC FORCES; LATTICE PARAMETERS; NIOBIUM; TECHNETIUM; VANADIUM
Descriptors DEC
CRYSTAL STRUCTURE; ELEMENTS; ENERGY; FUNCTIONS; MECHANICAL PROPERTIES; METALS; TRANSITION ELEMENTS