Density functional theory study of tin and titanium dioxides: Structural and mechanical properties in the tetragonal rutile phase

• Published in: Materials science in semiconductor processing Vol. 28; pp. 59 - 65
• Main Authors: Erdem, I., Kart, H.H.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Kidlington Elsevier Ltd 01.12.2014; Elsevier
• Subjects: Applied sciences; Bulk modulus; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Density functional theory; Elastic constants; Elasticity, elastic constants; Elasticity. Plasticity; Electron states; Electronics; Exact sciences and technology; Exchange and superexchange interactions; Magnetic properties and materials; Magnetically ordered materials: other intrinsic properties; Mathematical analysis; Mechanical and acoustical properties of condensed matter; Mechanical properties; Mechanical properties and methods of testing. Rheology. Fracture mechanics. Tribology; Mechanical properties of solids; Metals. Metallurgy; Methods of electronic structure calculations; Physics; Rutile; Semiconductor; Semiconductors; Structural properties; Titanium dioxide; Density functional theory; Semiconductor; Elastic constants; Structural properties; Elastic constant; Second order; Semiconductor materials; Rutile; Discrete Fourier transformation; Theoretical study; Mechanical properties; Electron correlation; IV-VI compound; Standards; Energy gap; Exchange interaction; Tin oxide; Density functional method; Generalized gradient approximation; Titanium oxide; Comparative study; Bulk modulus
• ISSN: 1369-8001; 1873-4081
• DOI: 10.1016/j.mssp.2014.05.037

Structural and mechanical properties in rutile (tetragonal) phases of SnO2 and TiO2 are investigated by performing first-principle density functional theory (DFT) calculations. Generalized Gradient Approximation (GGA) potentials of electronic exchange and correlation part parameterized by Perdew–Burke–Ernzerhof (PBE) are used. Second order elastic stiffness constants, bulk modulus, first-derivative of bulk modulus, and pressure behavior of these mechanical properties are studied up to pressure of 10GPa. Structural properties and elastic constants of SnO2 and TiO2 calculated in this study are compatible with experimental and other available theoretical studies. Electronic band gap energies of these semiconductors are also calculated. As expected, the calculated values by standard DFT calculations are underestimated in comparison to experimental values.