Role of the exchange-correlation functional on the structural, electronic and optical properties of cubic and tetragonal SrTiO$_3$ including many-body effects

Vijaya Begum, Markus Ernst Gruner, Rossitza Pentcheva

Chern and $Z_{2}$ topological insulating phases in perovskite-derived $4d$ and $5d$ oxide buckled honeycomb lattices

Okan Köksal, Rossitza Pentcheva

The paper uses density functional theory with Hubbard U to study (LaXO3)2/(LaAlO3)4(111) honeycomb oxide layers, finding ferromagnetic Chern insulating phases for X=Tc and Pt and n…

Effect of strain on the stability and electronic properties of ferrimagnetic Fe$_{2-x}$Ti$_x$O$_3$ heterostructures from correlated band theory

Hasan Sadat Nabi, Rossitza Pentcheva

Ordering tendencies and electronic properties in quaternary Heusler derivatives

Pascal Neibecker, Markus E. Gruner, Xiao Xu +4

Confinement-induced metal-to-insulator transition in strained LaNiO$_3$/LaAlO$_3$ superlattices

Ariadna Blanca-Romero, Rossitza Pentcheva

Impact of strain-induced electronic topological transition on the thermoelectric properties of PtCoO$_2$ and PdCoO$_2$

Markus Ernst Gruner, Ulrich Eckern, Rossitza Pentcheva

Interface magnetism in Fe2O3/FeTiO3-heterostructures

Rossitza Pentcheva, Hasan Sadat Nabi

Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances

Benjamin Geisler, Rossitza Pentcheva

Confinement-driven transitions between topological and Mott phases in (LaNiO3)$_N$/(LaAlO3)$_M$(111) superlattices

David Doennig, Warren E. Pickett, Rossitza Pentcheva

Partial dissociation of water on Fe$_{3}$O$_{4}$(001): adsorbate induced charge and orbital order

Narasimham Mulakaluri, Rossitza Pentcheva, Maria Wieland +2

Dynamics of optical excitations in a Fe/MgO(001) heterostructure from time-dependent density functional theory

Markus Ernst Gruner, Rossitza Pentcheva

Massive symmetry breaking in LaAlO$_3$/SrTiO$_3$(111) quantum wells: a three-orbital, strongly correlated generalization of graphene

David Doennig, Warren E. Pickett, Rossitza Pentcheva

Design of Mott and topological phases on buckled 3d-oxide honeycomb lattices

David Doennig, Santu Baidya, Warren E. Pickett +1

Tailoring Magnetic Frustration in Strained Epitaxial FeRh Films

Ralf Witte, Robert Kruk, Markus E. Gruner +8

Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films

Michael Wolloch, Markus E. Gruner, Werner Keune +20

Confinement-driven electronic and topological phases in corundum-derived $3d$-oxide honeycomb lattices

Okan Köksal, Santu Baidya, Rossitza Pentcheva

Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO$_3$/LaAlO$_3(001)$ superlattices

Benjamin Geisler, Rossitza Pentcheva

Interaction-driven spin-orbit effects and Chern insulating phases in corundum-based $4d$ and $5d$ oxide honeycomb lattices

Okan Köksal, Rossitza Pentcheva

Design of $n$- and $p$-type oxide thermoelectrics in LaNiO$_3$/SrTiO$_3(001)$ superlattices exploiting interface polarity

Benjamin Geisler, Ariadna Blanca-Romero, Rossitza Pentcheva

Control of orbital reconstruction in (LaAlO$_3$)$_M$/(SrTiO$_3$)$_N$(001) quantum wells by strain and confinement

David Doennig, Rossitza Pentcheva

Unexpected Termination Switching and Polarity Compensation in LaAlO3/SrTiO3 heterostructures

Guneeta Singh-Bhalla, Pim B. Rossen, Gunnar K. Palsson +12

Correlation-Driven Charge Order at a Mott Insulator - Band Insulator Digital Interface

Rossitza Pentcheva, Warren E. Pickett