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Symmetry breaking transforms strong to normal correlation and false metals to true insulators
Alex Zunger, Jia-Xin Xiong, John P. Perdew
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides t…
Upward band gap bowing and negative mixing enthalpy in multi-component cubic halide perovskite alloys
Xiuwen Zhang, Fernando P. Sabino, Jia-Xin Xiong +1
Physical properties intermediate between constituents of alloys can be achieved as downward convex positive bowing, upward concave negative bowing, or zero bowing. Such bowing effe…
Matter with apparent and hidden spin physics
Jia-Xin Xiong, Xiuwen Zhang, Lin-Ding Yuan +1
Materials with interesting physical properties are often designed based on our understanding of the target physical effects. The physical properties can be either explicitly observ…
Tuning the magnetic properties of the spin-split antiferromagnet MnTe through pressure
Edison P. Carlisle, George Yumnam, Stuart Calder +6
The hexagonal antiferromagnet MnTe has attracted enormous interest as a prototypical example of a spin-compensated magnet in which the combination of crystal and spin symmetries li…
Energy-lowering symmetry breaking creates a flat-band insulator in paramagnetic Nb3Cl8
Jia-Xin Xiong, Xiuwen Zhang, Alex Zunger
Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron…