Publication detail

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

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

English title

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

Type

Paper in proceedings (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.

Keywords in English

ab initio calculations, magnetism, elastic properties.

Released

2002-01-01

Publisher

VUTIUM

Location

Brno

ISBN

80-214-2071-5

Book

FSI Junior konference 2001

Pages from–to

25–

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