Hua-Xu Gao

Insights on structural, elastic, electronic, optical and thermodynamic properties and population analysis of double perovskite oxide Ba2MgXO6 (X = Se, Te)

Qi Dai, Qi-Qi Liang, Tianyu Tang et al. · Materials Science in Semiconductor Processing · 2023 · 32 citations

Materials Science, Engineering, Perovskite Solar Cell +8

First-principles study on the structural, electronic, elastic, optical and thermodynamic properties of double antiperovskites X6BiSbN2 (X = Mg, Ca, Sr)

Hua-Xu Gao, De‐Yuan Hu, Tian‐Yu Tang et al. · Journal of Physics and Chemistry of Solids · 2023 · 21 citations

Materials Science, Transition Metal Chalcogenides, Double Antiperovskites X6bisbn2 +10

The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study

Qi Dai, Qi-Qi Liang, Tianyu Tang et al. · Inorganic Chemistry Communications · 2024 · 20 citations

Materials Science, Engineering, Ta）double Perovskite Oxides +10

Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations

Qi Dai, Qi-Qi Liang, Tianyu Tang et al. · Chemical Physics · 2024 · 20 citations

Materials Engineering, Materials Science, First-principle Calculations +11

A DFT study of sulforaphane adsorption on the group III nitrides (B12N12, Al12N12 and Ga12N12) nanocages

ShiQuan Wu, Li Li, Qi-Qi Liang et al. · Journal of Biomolecular Structure and Dynamics · 2023 · 18 citations

Engineering, Computational Chemistry, Chemistry +22