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Showing 1 to 2 of 2 for “"r2SCAN"”.
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DESCRIPTION OF POLARONS IN LAYERED TRANSITION METAL OXIDES USING THE r2SCAN DENSITY FUNCTIONAL WITH FULLY NONLOCAL CORRECTIONS AND EFFECT OF STRAIN ON THE BAND GAP OF MONOLAYER MOLYBDENUM DISULFIDE
… geometry optimization for large supercells. The r2SCAN+rVV10+U+Ud method provides a computationally efficient alternative. By selecting appropriate U and Ud values for the d orbitals of host and defect atoms, this method accurately describes defects in materials. Our study on small polaron …
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Construction of first-principles density functional approximations and their applications to materials
… matter. This functional is derived from the r2SCAN orbital-dependent meta-GGA, and reduces its tendency to over-magnetize ferromagnets; improves its description of the equation of state properties of alkali metals; and improves its description of intermetallic thermodynamics. It is …