Ab initio investigation of structural and electronic properties of tungsten dioxide

• Published in: Physica Status Solidi (b) Vol. 248; no. 6; pp. 1471 - 1476
• Main Authors: Shaposhnikov, V. L., Migas, D. B., Rodin, V. N., Borisenko, V. E.
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01-06-2011; WILEY‐VCH Verlag; Wiley-VCH
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; density functional theory; Dioxides; Electron states; Electronic properties; Energy gap; Exact sciences and technology; Metal-insulator transitions and other electronic transitions; monoclinic phase; Physics; Semiconductors; Stoichiometry; Tungsten; tungsten dioxide; Two phase; Vacancies; Stoichiometry; Band structure; Vacancies; Semiconductor materials; Metastable phases; Phase transformations; PAW calculation; Electronic density of states; Monoclinic lattices; Tungsten oxide; Electronic structure; Orthorhombic lattices; Ab initio calculations; Semiconductor metal transition
• ISSN: 0370-1972; 1521-3951; 1521-3951
• DOI: 10.1002/pssb.201046491

A detailed study of electronic properties of tungsten dioxide (WO2) has been performed by means of the projector‐augmented wave method. Two phases were considered: stable monoclinic, which was characterized as a metallic one, and high‐temperature metastable orthorhombic, which was found to be a semiconductor with an energy gap of about 0.6 eV. We also show a possibility that oxygen vacancies in the monoclinic tungsten oxide providing the WO1.75 stoichiometry can result in the semiconducting behaviour of this compound as well.