250 citations · 406 across the 7 of their papers we have counts for
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Polymorphism in Bi-based perovskite oxides: a first-principles study
Akansha Singh, Viveka N. Singh, Enric Canadell +2
Under normal conditions, bulk crystals of BiScO , BiCrO, BiMnO, BiFeO, and BiCoO present three very different variations of the perovskite structure: an antipol…
Multiferroic BiNiMnO Thin Films: A Computational Prediction
Oswaldo Diéguez, Jorge Íñiguez
We report first-principles calculations for one of the few materials that is believed to be a ferroelectric ferromagnet, BiNiMnO. Our calculations show that, contrary to wh…
Epitaxial Phases of BiMnO from First Principles
Oswaldo Diéguez, Jorge Íñiguez
Bulk BiMnO is the only transition-metal perovskite oxide that is insulating and shows strong ferromagnetism. This distinctive behavior would make it a promising candidate as a…
Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO
Oswaldo Diéguez, Pablo Aguado-Puente, Javier Junquera +1
We present a first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO (BFO), a material in which the FE order parameter coexists with anti-ferrodisto…
First-principles predictions of low-energy phases of multiferroic BiFeO3
Oswaldo Diéguez, O. E. González-Vázquez, Jacek C. Wojdeł +1
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic dis…
A first-principles characterization of the structure and electronic structure of -S and Rh-S chalcogenides
Oswaldo Diéguez, Nicola Marzari
We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: RhS, RhS$_4…
First-principles modeling of strain in perovskite ferroelectric thin films
Oswaldo Diéguez, David Vanderbilt
We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric film…