34 citations · 68 across the 5 of their papers we have counts for
5 papers
Finite-temperature properties and the hidden ferroelectric phase of bulk CaTiO from second principles
Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne +2
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer…
Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films
Duncan T. L. Alexander, Hugo Meley, Michael Marcus Schmitt +4
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is d…
Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
Michael Marcus Schmitt, Yajun Zhang, Alain Mercy +1
LaMnO is considered as a prototypical Jahn-Teller perovskite compound, exhibiting a metal to insulator transition at related to the joint appearance of an elect…
From Charge to Orbital Ordered Metal-Insulator Transition in Alkaline-Earth Ferrites
Mr. Yajun Zhang, Mr. Michael Schmitt, Mr. Alain Mercy +2
While CaFeO exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO and BaFeO keep metallic behaviors down to very low temperatures. Moreove…
Strain induced Jahn-Teller distortions in BaFeO3 : A first-principles study
Imene Cherair, Eric Bousquet, Michael Marcus Schmitt +2
The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Densit…