First principles study of structural, elastic, electronic and optical properties of the cubic perovskite BaHfO₃

DOI10.1016/J.PHYSLETA.2008.04.015MaRDI QIDQ716869zbMATH OpenOpenAlexFDO

Authors A. Bouhemadou, F. Djabi, R. Khenata

Publication date 27 September 2011

Published in Physics Letters. A (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.physleta.2008.04.015

zbMATH Keywords

\(\text{BaHfO}_{3}\)elastic constantselectronic propertiesoptical propertiesPP-PW methodpressure effect

Mathematics Subject Classification ID

Variational principles of physics (49S05) Micromechanical theories (74A60) Classical linear elasticity (74B05) Statistical mechanics of solids (82D20) Statistical mechanics of metals (82D35) Statistical mechanics of superconductors (82D55)

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(9)

• Electronic structure and lattice dynamics of CaPd\(_3\)B studied by first-principles methods
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• Electronic structure and optical properties of a photoluminescent tantalite: \(\mathrm {EuKNaTaO}_5\)
• Structural, electronic and optical properties of the tetragonal phase of CaSiO\(_{3}\) perovskite under pressure: first-principles calculations
• First-principles calculation of the linear and nonlinear optical properties of \(\mathrm{LiTaO}_3\)
• FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgSiO₃ AT HIGH PRESSURE
• Electronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds under hydrostatic pressure
• Elasticity, band structure, and piezoelectricity of Be\({}_{x}\)Zn\({}_{1 - x}\)O alloys
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