2.9k citations · 12k across the 53 of their papers we have counts for
5 papers · 1 filter
Sn(II)-containing phosphates as optoelectronic materials
Qiaoling Xu, Yuwei Li, Lijun Zhang +3
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials SnPO (n=2, 3,…
Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF 3 , CsCaF 3 and BaLiF 3
Vaitheeswaran G, Kanchana V, Zhang X +3
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out b…
Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity
Yuwei Li, David J. Singh, Mao-Hua Du +4
Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates…
Inverse Design of Inorganic Electrides
Yunwei Zhang, Hui Wang, Yanchao Wang +2
Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the therm…
A linear scaling method to evaluate the ion-electron potential of crystalline solids
Xuecheng Shao, Wenhui Mi, Qiang Xu +2
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--elec…