Ab initio calculations of the wolframite MnWO₄ under high pressure

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.

Keywords:

• ab initio
• wolframite structure
• MnWO₄
• high pressure

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.