Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study
(2009)
Journal Article
Milman, V., Perlov, A., Refson, K., Clark, S. J., Gavartin, J., & Winkler, B. (2009). Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study. Journal of Physics: Condensed Matter, 21(48), Article 485404. https://doi.org/10.1088/0953-8984/21/48/485404
Professor Stewart Clark's Outputs (3)
Evidence for hydrogen transport in deuterated LiBH(4) from low-temperature Raman-scattering measurements and first-principles calculations (2009)
Journal Article
Gremaud, R., Lodziana, Z., Hug, P., Willenberg, B., Racu, A., Schoenes, J., …Borgschulte, A. (2009). Evidence for hydrogen transport in deuterated LiBH(4) from low-temperature Raman-scattering measurements and first-principles calculations. Physical review B, 80(10), Article 100301. https://doi.org/10.1103/physrevb.80.100301
Energy levels of oxygen vacancies in BiFeO(3) by screened exchange (2009)
Journal Article
Clark, S., & Robertson, J. (2009). Energy levels of oxygen vacancies in BiFeO(3) by screened exchange. Applied Physics Letters, 94(2), Article 022902. https://doi.org/10.1063/1.3070532The oxygen vacancy in BiFeO3 is calculated to be a double donor with states 0.6 eV below the conduction band edge, consistent with cathodoluminescence and electronic conductivity data. The atomic configurations were relaxed using the local density ap... Read More about Energy levels of oxygen vacancies in BiFeO(3) by screened exchange.