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Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures
Haiyang Niu, Artem R. Oganov, Xing-Qiu Chen +1
The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several un…
Combined Fast Reversible Liquid-like Elastic Deformation with Topological Phase Transition in NaBi
Xiyue Cheng, Ronghan Li, Dianzhong Li +2
By means of first-principles calculations, we identified the structural phase transition of NaBi from hexagonal ground state to cubic 16 phase above 0.8 GPa, in agreement w…
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site…