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Pashov, D.

Publications and source records attributed to Pashov, D..

Excitons in 2D Magnets

Theoretical abilities that we built: In our QSGW formalism, the electronic eigenfunctions are calculated self-consistently in presence of the ladder e-h vertex corrections to the screened Coulomb exchange. Charge and self-energies are recalculated iterated until the desired tolerance is achieved in the one-particle Green's function. Further, to include the multi-determinantal (spin-flip structure of multiplets) nature of many body correlations we combine QSGW with DMFT. Below we explore various classes of strongly correlated magnetic systems where excitons are sufficiently described within either the QSGW or the QSGW +DMFT approach. In the process, we establish the digrammatic requirements for a minimum-sufficient theory for describing excitons in large classes of materials.

2D magnets

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE