5 papers · 1 filter
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…
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
Jorge Vega Bazantes, Timo Lebeda, Akilan Ramasamy +4
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functi…
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlati…
Exchange field induced symmetry breaking in quantum hexaborides
D. Rivera, Fernando P. Sabino, H. Raebiger +3
Symmetry breaking (SB) has proven to be a powerful approach for describing quantum materials: strong correlation, mass renormalization, and complex phase transitions are among the…
Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Da Ke, Rohan Maniar +4
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation function…