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Kinetically-stabilized Ferroelectricity in Bulk Singlecrystalline HfO2:Y without Wake-up Effects
Xianghan Xu, Fei-Ting Huang, Yubo Qi +6
HfO2, a simple binary oxide, holds ultra-scalable ferroelectricity integrable into silicon technology. Polar orthorhombic (Pbc21) form in ultra-thin-films ascribes as the plausible…
Lattice dynamics and magnetic exchange interactions in GeCo2O4, a spinel with S = 1/2 pyrochlore lattice
Prativa Pramanik, Sobhit Singh, Mouli Roy Chowdhury +6
GeCoO is a unique system in the family of cobalt spinels ACoO (A= Sn, Ti, Ru, Mn, Al, Zn, Fe, etc.) in which magnetic Co ions stabilize on the pyrochlore lattice ex…
Controlling ferroelectric hysteresis offsets in PbTiO based superlattices
Simon Divilov, Hsiang-Chun Hsing, Mohammed Humed Yusuf +9
Ferroelectric materials are characterized by degenerate ground states with multiple polarization directions. In a ferroelectric capacitor this should manifest as equally favourable…
Phase Competition in HfO with Applied Electric Field from First Principles
Yubo Qi, Karin M. Rabe
In this work, the results of first-principles density-functional-theory calculations are used to construct the energy landscapes of HfO and its Y and Zr substituted derivatives…
"Fraternal-twin" ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles
Michele Kotiuga, Karin M. Rabe
Reversible intercalation of hydrogen into samarium nickelate, SmNiO (SNO), has been of recent interest. Upon entering SNO, the hydrogen dissociates: the H binds to an oxyge…
The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid +25
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional the…