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Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective
Adolfo O. Fumega, Yuhao Fu, Victor Pardo +1
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Func…
Tuning from Frustrated Magnetism to Superconductivity in Quasi-One-Dimensional KCrAs Through Hydrogen Doping
Keith M. Taddei, Liurukara D. Sanjeewa, Bing-Hua Lei +5
We report the charge doping of KCrAs via H intercalation. We show that the previously reported ethanol bath deintercalation of KCrAs to KCrAs has a seco…
Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
Y. Fu, D. J. Singh
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately…
Structural Instability and Magnetism of Superconducting KCrAs
Guangzong Xing, Ling Shang, Yuhao Fu +4
We find a lattice instability in the superconductor KCrAs, corresponding to a distortion of the Cr metallic wires in the crystal structure. This distortion couples strongly…