A Gueddim et al 2009 Phys. Scr. 80 055702 doi:10.1088/0031-8949/80/05/055702
First-principles determination of structural properties of MgO
A Gueddim1, N Bouarissa2 and A Villesuzanne3
Show affiliationsWe present an ab initio calculation of structural properties of MgO in the rocksalt and CsCl structures. We employ the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the generalized gradient approximation (GGA). The agreement between our results and experiment concerning the lattice constant, bulk modulus and pressure derivative of bulk modulus for rocksalt MgO is better than 2, 9 and 2%, respectively. Our results for CsCl MgO are predictions. The pressure for the rocksalt to CsCl transition is found to be 611.12 GPa showing thus a remarkable stability range of MgO in the rocksalt structure.
- PACS
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64.70.K- Solid–solid transitions
81.40.Jj Elasticity and anelasticity, stress-strain relations
- Subjects
- Dates
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Issue 5 (November 2009)
Received 7 July 2009, accepted for publication 26 August 2009
Published 5 October 2009
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First-principles determination of structural properties of MgO
A Gueddim et al 2009 Phys. Scr. 80 055702
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