Materials with correlated electrons often respond very strongly to external or internal
influences, leading to instabilities and states of matter with broken symmetry. This behavior …

We report a detail theoretical study of the electronic structure and phase stability of transition
metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B 1 structure by …

We employ a combination of the ab initio band-structure methods and dynamical mean-field
theory to determine the electronic structure and phase stability of paramagnetic FeO at high …

We present a computational study of 2 p core-level x-ray photoemission spectra of transition
metal monoxides MO (M= Ni, Co, Mn) and sesquioxides M 2 O 3 (M= V, Cr, Fe) using a …

We perform a comprehensive theoretical study of the pressure-induced evolution of the
electronic structure, magnetic state, and phase stability of the late transition metal …

We present a theoretical study of the electronic, spectral, and magnetic properties of ternary
RE ScSi and RE ScGe (RE= La, Ce) compounds based on the DFT+ DMFT method …

Theoretical studies using the state-of-the-art density functional theory and dynamicalmean-
field theory (DFT+ DMFT) method show that weak electronic correlation effects are crucial for …

Finding an accurate ab initio approach for calculating the electronic properties of transition-
metal oxides has been a problem for several decades. In this paper, we investigate the …

Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-
dimensional vanadate V6O13, a potential cathode material for Li-ion batteries, are …

We report complex band structure (CBS) calculations for the four late transition metal
monoxides MnO, FeO, CoO, and NiO in their paramagnetic phase. The CBS is obtained from …