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cond-mat.mtrl-sci2014★ 96 cited
First-principles DFT+GW study of oxygen vacancies in rutile TiO2
Andrei Malashevich, Manish Jain, Steven G. Louie
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The ca…
cond-mat.mtrl-sci2012★ 202 cited
Phonon-assisted optical absorption in silicon from first principles
Jesse Noffsinger, Emmanouil Kioupakis, Chris G. Van de Walle +2
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolati…