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Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

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Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

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Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

Anomalous composition dependence of the band gap pressure coefficients in In-containing nitride semiconductors

Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles

Color centers in NaCl by hybrid functionals

Anomalous molecular orbital variation upon adsorption on a wide band gap insulator

Modeling study of capacitance and gate current in strained High–K Metal gate technology: impact of Si/SiO2/HK interfacial layer and band structure model

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Spin-orbit coupling effects in the band structure of surface alloys