1k citations · 1.2k across the 5 of their papers we have counts for
11 papers
JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics
Xin-Gang Zhao, Kun zhou, Bangyu Xing +13
Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in ma…
Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
Zhenzhen Feng, Yuhao Fu, Yongsheng Zhang +1
The factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been th…
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…