Detail publikace

Influence of Magnetism on Results of Ab Initio Calculations of Mechanical Properties of Crystals

ČERNÝ, M. ŠANDERA, P. POKLUDA, J. ŠOB, M.

Anglický název

Influence of Magnetism on Results of Ab Initio Calculations of Mechanical Properties of Crystals

Typ

Stať ve sborníku v databázi WoS či Scopus

Jazyk

en

Originální abstrakt

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.

Klíčová slova anglicky

ab initio calculations, magnetism, elastic properties.

Vydáno

2002-01-01

Nakladatel

VUTIUM

Místo

Brno

ISBN

80-214-2071-5

Kniha

FSI Junior konference 2001

Strany od–do

25–

Počet stran

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",
  number="1",
  pages="4",
  publisher="VUTIUM",
  address="Brno",
  isbn="80-214-2071-5"
}