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Ab initio study of structural and thermal properties of ScAlO3 perovskite
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
2001 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 6310, no 10Article in journal (Refereed) Published
Abstract [en]

The pressure dependent structural properties of ScAlO3 perovskite have been determined using total energy calculations within the density functional theory framework. Based on the ab initio ground state parameters the Debye model was used to compute the phonon contribution to the total free energy. We have found that the ScAlO3 perovskite has orthorhombic structure at 0 K and ambient pressure. This structure is stable relative to the cubic perovskite structure up to pressures of similar to 200 GPa and temperatures of similar to 800 K. The present results support the experimentally observed analogy between ScAlO3 and MgSiO3 perovskites.

Place, publisher, year, edition, pages
2001. Vol. 6310, no 10
Keyword [en]
generalized gradient approximation, high-pressure, mgsio3 perovskite, silicate perovskite, thermoelastic properties, ground-state, electron-gas, density, metals, energy
URN: urn:nbn:se:kth:diva-20429ISI: 000167402100031OAI: diva2:339124
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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