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5 papers · 2 filters
First-principles study on luminescence properties of Eu-doped defect pyrochlore oxide KNbWOHO:Eu
Song-Hyok Choe, Chol-Jun Yu, Myong Choe +3
Defect pyrochlore oxides have attracted a great interest as promising luminescent materials due to their flexible composition and high electron/hole mobility. In this work, we inve…
Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
Qiang Xu, Jian Lv, Yanchao Wang +1
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems…
Computational Design of Mixed-valence Tin Sulfides as Solar Absorbers
Xueting Wang, Zhun Liu, Xin-Gang Zhao +3
Binary tin sulfides are appealing because of their simple stoichiometry and semiconducting properties and are potentially cost-effective optoelectronic materials. The multivalency…
Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts
Xin He, David J. Singh, Patsorn Boon-on +2
Dielectric screening plays an important role in reducing the strength of carrier scattering and trapping by point defects for many semiconductors such as the halide perovskite sola…
Superconducting Praseodymium Superhydrides
Di Zhou, Dmitrii Semenok, Defang Duan +7
Superhydrides have complex hydrogenic sublattices and are important prototypes for studying metallic hydrogen and high-temperature superconductors. Encouraged by the results on LaH…