材料计算与凝聚态理论的交叉领域，具体方向及代表性成果如下：
(一) 奇异量子材料预测
1. "Electronic Phase Diagram of Single-Element Silicon 'Strain' Superlattice", Zheng Liu, Jian Wu, Wenhui Duan, Max Lagally and Feng Liu , Physical Review Letters 105, 016802 (2010)
2. "Stable Z2 topology in ultrathin Bi (111) Films: a first-principles study", Zheng Liu, Chao-Xing Liu, Wenhui Duan, Yong-Shi Wu, Feng Liu and Jian Wu, Physical Review Letters 107, 136805 (2011)
3. "Flat Chern Band in a Two-Dimensional Organometallic Framework", Zheng Liu, Zheng-Fei Wang, Jia-Wei Mei, Yong-Shi Wu and Feng Liu, Physical Review Letters 110, 106804 (2013)
4. "Selectively doping Barlowite for quantum spin liquid: a first-principles study", Zheng Liu, Xiaolong Zou, Jia-Wei Mei and Feng Liu, Physical Review B 92, 220102(R) (2015)
(二) 复杂材料的实验+计算协同表征
（#为共同通讯作者）
1. "Mottness Collapse in 1T-TaS2-xSex Transition-Metal Dichalcogenide: An Interplay between Localized and Itinerant Orbitals", Shuang Qiao, Xintong Li, Naizhou Wang, Wei Ruan, Cun Ye, Peng Cai, Zhenqi Hao, Hong Yao, Xianhui Chen, Jian Wu#, Yayu Wang#, and Zheng Liu#, Physical Review X 7, 041054 (2017).
2. "Extensive impurity-scattering study on the pairing symmetry of monolayer FeSe films on SrTiO3", Chong Liu, Jiahao Mao, Hao Ding, Rui Wu, Chenjia Tang, Fangsen Li, Ke He, Wei Li, Can-Li Song, Xu-Cun Ma, Zheng Liu#, Lili Wang#, and Qi-Kun Xue#, Physical Review B 97, 024502 (2018).
3. "Atomic scale electronic structure of the ferromagnetic semiconductor Cr2Ge2Te6", Zhenqi Hao, Haiwei Li, Shunhong Zhang, Xintong Li, Gaoting Lin, Xuan Luo, Yuping Sun, Zheng Liu#, and Yayu Wang#, Science Bulletin 63, 825 (2018).
4. "Probing complex stacking in a layered material via electron-nuclear quadrupolar coupling", Li Cheng, Linpeng Nie, Xuanyu Long, Li Liang, Dan Zhao, Jian Li, Zheng Liu#, Tao Wu#, Xianhui Chen, Wenhui Duan, and Xiaolong Zou#, Physical Review Materials 7, L091001 (2021). (Editors' Suggestion, Featured in Physics)
5. "Superconducting stripes induced by ferromagnetic proximity in an oxide heterostructure", Xiangyu Hua, Zimeng Zeng, Fanbao Meng, Hongxu Yao, Zongyao Huang, Xuanyu Long, Zhaohang Li, Youfang Wang, Zhenyu Wang, Tao Wu, Zhengyu Weng, Yihua Wang, Zheng Liu, Ziji Xiang#, and Xianhui Chen#, Nature physics 20, 957 (2024).
(三) 强关联材料特定性质的计算
1. "Electron-nuclear hyperfine coupling in quantum kagome antiferromagnets from first-principles calculation and a reflection of the defect effect", Shunhong Zhang, Yi Zhou, Feng Liu and Zheng Liu, Science Bulletin 64, 1584 (2019).
2. "In-plane ordering of oxygen vacancies in a high-Tc cuprate superconductor with compressed Cu-O octahedrons: An automated cluster expansion study", Yunhao Li, Shiqiao Du, Zheng-Yu Weng and Zheng Liu, Physical Review Materials 4, 044801 (2020).
3. "A first-principle perspective on electronic nematicity in FeSe", Xuanyu Long, Shunhong Zhang, Fa Wang and Zheng Liu, NPJ Quantum Materials 5, 50 (2020).
4. "Understanding the flat band in 1T-TaS2 using a rotated basis", Li Cheng, Xuanyu Long, Xiaobin Chen, Xiaolong Zou, and Zheng Liu, Physical Review B 104, L241114 (2021). (Editors' Suggestion)
(四) 第一性原理计算方法的拓展与重构
1. "Testing density functinoal theory in a quantum Ising chain", Jiahao Mao, Haifeng Tang, Wenhui Duan, and Zheng Liu, Physical Review B 104, 155145 (2021)
2. "Extensibility of Hohenberg-Kohn Theorem to general quantum systems", Limin Xu, Jiahao Mao, Xingyu Gao and Zheng Liu, Advanced Quantum Technologies 5, 2200041 (2022)
3. "Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation", Zimeng Zeng, Xiaoming Zhang, Jian Wu, and Zheng Liu, Physical Review B 111, 094523 (2025).
4. "Fractionalized Kohn-Sham ansatz for strongly-correlated electrons", Bo Zhao, Jingyu Zhao, Zheng Zhu, Jian Wu, and Zheng Liu, Physical Review Letters 134, 136505 (2025).