主要从事常规高温超导体和透明导电材料的设计和预测相关的研究工作。

[1]Juan Gao, Wei Zeng, Dai-He Fan, Zheng-Tang Liu, Qi-Jun Liu, Predicting the stability of the hydride and hydrogen embedding ways based on the characteristics of the electron localization function. Materials Today Physics, 57 (2025) 101809.

[2]Juan Gao, Qi-Jun Liu, Dai-He Fan, Zheng-Tang Liu, The superconductivity and electron-doping effect in MgP₂H₁₄ hydrides. iScience, 28 (2025)  111969.

[3]Juan Gao, Wei Zeng, Zheng-Tang Liu, Qi-Jun Liu, Superconductivity at 215 K in H₃SM (M=Ne, Ar, Kr, Xe, Rn) ternary hydrides. Journal of Alloys and Compounds, 983 (2024) 173911. 

[4]Juan Gao, Ying-Xi Luo, Zheng-Tang Liu, Qi-Jun Liu, Superconductivity and stability of the novel electron-doped H₃S system under high pressure. Chinese Journal of Physics, 90 (2024) 364.    

[5]Juan Gao, Wei Zeng, Ruibing Luo, Zhengtang Liu, and Qi-Jun Liu, The applicable guideline for the three criteria in identifying p/n type characteristics. Crystal Growth & Design, 24 (2024) 3777.  

[6]Juan Gao, Qi-Jun Liu, and Bin Tang, Elastic stability criteria of seven crystal systems and their application under pressure: taking carbon as an example. Journal of Applied Physics, 133 (2023) 135901. 

[7]Juan Gao, Wei Zeng, Ruibing Luo, Zhengtang Liu, Qi-Jun Liu, Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO₃: A density functional theory study. Chemical Physics Letters, 761 (2020) 138054.   

[8]Juan Gao, Wei Zeng, Bin Tang, Mi Zhong, Qi-Jun Liu, Density functional characterization of Bi-based photocatalysts: BiTaO₄, Bi₄Ta₂O₁₁ and Bi₇Ta₃O₁₈. Materials Science in Semiconductor Processing, 121 (2021) 105447.

[9]Juan Gao, Zhuo Mu, Wen-Long Jiang, Zheng-Tang Liu, Qi-Jun Liu, Modulation effect of low-electronegativity non-metallic elements on the electronic structure of group-IVB transition metal oxides. Materials Science in Semiconductor Processing, 144 (2022) 106607.  

[10]Juan Gao, Wei Zeng, Bin Tang, Dai-He Fan, Qi-Jun Liu, Xiang-Hui Chang, Mi Zhong, Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO₃. Solid State Sciences, 105 (2020) 106261. 

[11]Juan Gao, Mi Zhong, Qi-Jun Liu, Bin Tang, Fu-Sheng Liu, Xiao-Juan Ma，Effects of pressure on structural, electronic, optical, and mechanical properties of ZrTe₅: A density functional theory study. Physica B 620 (2021) 413286.

[12]Juan Gao, Qi-Jun Liu, Dai-He Fan, Zheng-Tang Liu,Electron, phonon, and superconducting properties of Mg₂CuH₆ under pressure. Physica C: Superconductivity and its applications. 624 (2024) 1354571.

[13]高娟，刘其军，蒋城露，樊代和，张淼，刘福生，唐斌，7大晶系的力学稳定性判据及其应用：以SiO₂为例. 高压物理学报，36 (2022) 0511011

[14]Feng Yang, Huanxin Ren, Juan Gao, Dongheng Jiang, Wen-Guang Li, Qi-Jun Liu, Yongfang Jia, Minghui Su, Min Pan, and Wensheng Song, Investigating Carrier Transport Dynamics in Ag/CuS/Ti Schottky Barrier Diodes through Theoretical and Experimental Determination of Their Effective Hole Mass. The Journal of Physical Chemistry C, 129 (2025) 11103.

[15]Yu-Min Zhang, Zhi-Yuan Qiu, Shi-Yu Ni, Zheng-Tang Liu, Miao Zhang, Juan Gao, Superconductivity and stability study of ASc ₂H₂₄ (A= Y, La, Ac) under high pressure. Physical Chemistry Chemical Physics, 27 (2025) 14321.

[16] Jing-Yi Xia, Zeng Wei, Zheng-Tang Liu, Juan Gao, Qi-Jun Liu, p-Type Conductivity Mechanism and Element Doping Modification in Wurtzite GaN from First-Principles Calculations. Crystal Growth & Design, 25 (2025) 5299.

[17]Yongfang Jia, Juan Gao, Feng Yang, Yangmin Diao, Qijun Liu, Yong Zhang, Hongliang Sun, Min Pan, Mei Huang, Min Xu, Xuru Duan, Yong Zhao, Oxygen-Vacancy-Mediated Large Binding Energy Exciton Dissociation in Nb₃O₇(OH) Nanorods with High Electron Mobility for CO₂ Photoreduction. ACS Applied Materials & Interfaces, 16 (2024) 24453.

[18]Ya-Le Tao, Wei Zeng, Juan Gao, Zheng-Tang Liu, Zhen Jiao, Qi-Jun Liu,  Composition and structural characteristics of compressed alkaline earth metal hydrides. Physical Chemistry Chemical Physics, 25 (2023) 26225.