173 citations · 452 across the 15 of their papers we have counts for
15 papers
Structural prediction of Fe-Mg-O compounds at Super-Earth's pressures
Yimei Fang, Yang Sun, Renhai Wang +6
Terrestrial exoplanets are of great interest for being simultaneously similar to and different from Earth. Their compositions are likely comparable to those of solar-terrestrial ob…
Effect of Doping on the phase stability and Superconductivity in LaH10
Zepeng Wu, Yang Sun, Artur P. Durajski +4
We present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH10 structure. Most doping…
Effect of nitrogen doping and pressure on the stability of LuH
Yang Sun, Feng Zhang, Shunqing Wu +2
The report on the near-ambient superconductivity in a nitrogen-doped lutetium hydride has stimulated great interest in this material (Dasenbrock-Gammon et al. 2023). While its supe…
High-throughput screening of strong electron-phonon couplings in ternary metal diborides
Renhai Wang, Yang Sun, Feng Zhang +7
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 groun…
Structure and motifs of iron oxides from 1 to 3 TPa
Feng Zheng, Yang Sun, Renhai Wang +7
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases…
Unconventional iron-magnesium compounds at terapascal pressures
Yimei Fang, Yang Sun, Renhai Wang +5
Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a…
Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth's core pressures
Renhai Wang, Yang Sun, Renata M. Wentzcovitch +6
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, the…
Significant Second-Harmonic Generation and Bulk Photovoltaic Effect in Trigonal Selenium and Tellurium Chains
Meijuan Cheng, Xiaohong Shi, Shunqing Wu +1
One-dimensional selenium and tellurium crystalize in helical chainlike structures and thus exhibit fascinating properties. By performing first-principles calculations, we have rese…
Large Second-Harmonic Generation and Linear Electro-Optic Effect in Trigonal Selenium and Tellurium
Meijuan Cheng, Shunqing Wu, Zi-Zhong Zhu +1
Trigonal selenium and tellurium crystalize in helical chain-like structures and thus possess interesting properties such as current-induced spin polarization, gyrotropic effects an…
Large magneto-optical effects and magnetic anisotropy energy in two-dimensional CrGeTe
Yimei Fang, Shunqing Wu, Zi-Zhong Zhu +1
By performing systematic density functional calculations, here we study two relativity-induced properties of atomically thin ferromagnetic (FM) CrGeTe fil…
Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations
Zejin Yang, Shunqing Wu, Xin Zhao +7
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive…
Phase transitions in MgSiO3 post-perovskite in super-Earth mantles
Koichiro Umemoto, Renata M. Wentzcovitch, Shunqing Wu +3
The highest pressure form of the major Earth-forming mantle silicate is MgSiO3 post-perovskite (PPv). Understanding the fate of PPv at TPa pressures is the first step for understan…
Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations
Xin Zhao, Shu Yu, Shunqing Wu +3
Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is…
Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathode
Z. Ye, X. Zhao, S. D. Li +10
Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we rep…
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme
Xin Zhao, Shunqing Wu, Xiaobao Lv +5
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co.…