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We performed first-principles calculations of the momentum distributions of annihilating electron-positron pairs in vacancies in uranium dioxide. Full atomic relaxation effects (due to both electronic and positronic forces) were taken into account and self ...
We performed calculations of momentum distributions of annihilating electron-positron pairs in various fully relaxed vacancy defects in SiC. We used self-consistent two-component density functional theory schemes to find the electronic and positronic densi ...
We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...
We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The ab ...
