Publication detail
Influence of Magnetism on Results of Ab Initio Calculations of Mechanical Properties of Crystals
ČERNÝ, M. ŠANDERA, P. POKLUDA, J. ŠOB, M.
Czech title
Vliv magnetismu na výsledky Ab Initio výpočtů mechanických vlastností krystalů
English title
Influence of Magnetism on Results of Ab Initio Calculations of Mechanical Properties of Crystals
Type
conference paper
Language
en
Original abstract
Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of magnetic metals crystals (Fe, Ni, Cr, Co) under three-axial tension were performed using the linear muffin-tin orbitals method in atomic sphere approximation (LMTO-ASA). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation term approximations were employed, namely the local (spin) density approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data.
English abstract
Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of magnetic metals crystals (Fe, Ni, Cr, Co) under three-axial tension were performed using the linear muffin-tin orbitals method in atomic sphere approximation (LMTO-ASA). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation term approximations were employed, namely the local (spin) density approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data.
Keywords in English
ab initio calculations, magnetism, elastic properties.
Released
01.01.2002
Publisher
VUTIUM
Location
Brno
ISBN
80-214-2071-5
Book
FSI Junior konference 2001
Edition number
1
Pages count
4
BIBTEX
@inproceedings{BUT9888,
author="Miroslav {Černý} and Pavel {Šandera} and Jaroslav {Pokluda} and Mojmír {Šob},
title="Influence of Magnetism on Results of Ab Initio Calculations of Mechanical Properties of Crystals",
booktitle="FSI Junior konference 2001",
year="2002",
month="January",
publisher="VUTIUM",
address="Brno",
isbn="80-214-2071-5"
}