Publication detail

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

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

Original Title

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

Type

conference paper

Language

English

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

ab initio calculations, magnetism, elastic properties.

Authors

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

Released

1. 1. 2002

Publisher

VUTIUM

Location

Brno

ISBN

80-214-2071-5

Book

FSI Junior konference 2001

Edition number

1

Pages from

25

Pages to

28

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"
}