119
Views
11
CrossRef citations to date
0
Altmetric
Theory

Ab initio calculations of the wolframite MnWO4 under high pressure

, , &
Pages 578-581 | Received 07 Sep 2009, Published online: 15 Dec 2009
 

Abstract

Ab initio calculations, based on the density functional theory, of the structural properties of MnWO4 wolframite compound are reported. We obtain the equilibrium volume from an equation of state with the anti-ferromagnetic (AF) and ferromagnetic configurations, AF being the lowest energy state, and the structural properties of the wolframite structure at zero pressure are obtained. We also study the wolframite structure up to a pressure of 31 GPa, and the pressure evolution of structural parameters is found to be in good agreement with the available experimental data.

Acknowledgements

A.H.R. and S.L. have been supported by CONACyT Mexico under projects J-59853-F and J-83247-F. P.R.-H. and A.M. acknowledge the financial support of the MICINN of Spain under grant nos. MAT2007-65990-C03-03 and CSD2007-00045. We also thank the computer resources provided by MareNostrum, Spain, and CNS, Ipicyt, México.

Log in via your institution

Log in to Taylor & Francis Online

PDF download + Online access

  • 48 hours access to article PDF & online version
  • Article PDF can be downloaded
  • Article PDF can be printed
USD 61.00 Add to cart

Issue Purchase

  • 30 days online access to complete issue
  • Article PDFs can be downloaded
  • Article PDFs can be printed
USD 1,965.00 Add to cart

* Local tax will be added as applicable

Related Research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.