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• W2001581921 abstract "In this paper, we investigate the structural, electronic and elastic properties of rutile using the ultra-soft pseudo-potential scheme in the framework of density functional theory, together with the generalized gradient approximation. The calculated lattice constants and elastic constants are generally consistent with the other results. Our aim is twofold. First, density functional theory is a fine theory that can obtain reliable results. Second, rutile can be used in the modern industry, thus it should be carefully investigated. The elastic constants dependences on pressure are calculated. It is found that rutile is stable in the pressure range of 020Gpa. The anisotropy of this compound increases with applied pressure. Besides, the analysis of band structure is also given. The calculated band structure shows that rutile belongs to direct-forbidden-gap semiconductors." @default.
• W2001581921 created "2016-06-24" @default.
• W2001581921 creator A5001330715 @default.
• W2001581921 creator A5064709344 @default.
• W2001581921 date "2013-07-01" @default.
• W2001581921 modified "2023-09-23" @default.
• W2001581921 title "Density Functional Theory Study of the Mechanical and Electronic Properties of Rutile TiO₂: A Computer Simulation" @default.
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• W2001581921 doi "https://doi.org/10.4028/www.scientific.net/amm.333-335.1955" @default.
• W2001581921 hasPublicationYear "2013" @default.
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