109 citations · 111 across the 2 of their papers we have counts for
6 papers · 1 filter
Partial dissociation of water on FeO(001): adsorbate induced charge and orbital order
Narasimham Mulakaluri, Rossitza Pentcheva, Maria Wieland +2
The interaction of water with FeO(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative ads…
Effect of strain on the stability and electronic properties of ferrimagnetic FeTiO heterostructures from correlated band theory
Hasan Sadat Nabi, Rossitza Pentcheva
Based on density functional theory (DFT) calculations including an on-site Hubbard term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic…
Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through a polar distortion
R. Pentcheva, W. E. Pickett
A pronounced uniform polar distortion extending over several unit cells enables thin LaAlO3 overlayers on SrTiO3(001) to counteract the charge dipole and thereby neutralize the "po…
Interface magnetism in Fe2O3/FeTiO3-heterostructures
Rossitza Pentcheva, Hasan Sadat Nabi
To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. B…
Correlation-Driven Charge Order at a Mott Insulator - Band Insulator Digital Interface
Rossitza Pentcheva, Warren E. Pickett
To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory (LDA+U) to (n,m) multilayers, 1<n,m<9. If the on-site repulsion on Ti i…
Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)
R. Pentcheva, F. Wendler, H. L. Meyerheim +3
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with…