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High-throughput first principles search for new ferroelectrics
Kevin F. Garrity
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to iden…
Flux states and topological phases from spontaneous time-reversal symmetry breaking in CrSi(Ge)Te-based systems
Jianpeng Liu, Se Young Park, Kevin F. Garrity +1
We study adatom-covered single layers of CrSiTe and CrGeTe using first-principles calculations based on hybrid functionals. We find that the insulating ground state of a mo…
Intertwined Rashba, Dirac and Weyl Fermions in Hexagonal Hyperferroelectrics
Domenico Di Sante, Paolo Barone, Alessandro Stroppa +3
By means of density functional theory based calculations, we study the role of spin-orbit coupling in the new family of ABC hyperferroelectrics [Phys. Rev. Lett. 112, 127601 (2014)…
First principles search for -type oxide, nitride, and sulfide thermoelectrics
Kevin F. Garrity
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high…