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Chemistry, Physical
Haicheng Lin, Wantong Huang, Kun Zhao, Shuang Qiao, Zheng Liu, Jian Wu, Xi Chen, Shuai-Hua Ji
Article
Materials Science, Multidisciplinary
Xuanyu Long, Shunhong Zhang, Fa Wang, Zheng Liu
NPJ QUANTUM MATERIALS
(2020)
Article
Chemistry, Physical
Li Liang, Shiqiao Du, Lili Wang, Zheng Liu, Jian Wu, Shunhong Zhang
Summary: First-principles calculations show that the predominant spin exchange of a hexagonal CoO2 layer is near the ferromagnetic-to-antiferromagnetic transition point, and its magnetic ground state can be easily altered by factors like substrate dielectricity and strain. Additionally, the dopability of a stack of CoO2 layers is found to depend sensitively on the interlayer distance, allowing for effective manipulation of electronic properties and revealing an important intercalation effect in related bulk materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Correction
Materials Science, Multidisciplinary
Yunhao Li, Shiqiao Du, Zheng-Yu Weng, Zheng Liu
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Physical
Xiaoming Zhang, Kyung-Hwan Jin, Jiahao Mao, Mingwen Zhao, Zheng Liu, Feng Liu
Summary: The recent discovery of topological superconductors has attracted significant interest, yet achieving them still poses a great challenge due to the need for precise tuning of multiple microscopic parameters. Researchers have developed a first-principles approach based on solving the Bogoliubov-de Gennes equation to quantify the realistic conditions of topological superconductors, successfully predicting a manganese-doped GeTe monolayer to exhibit topological superconductivity.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Wenhao Zhang, Jingjing Gao, Li Cheng, Kunliang Bu, Zongxiu Wu, Ying Fei, Yuan Zheng, Li Wang, Fangsen Li, Xuan Luo, Zheng Liu, Yuping Sun, Yi Yin
Summary: The electronic evolution of Ti-doped 1T-TaS2 is studied using scanning tunneling microscopy (STM), revealing the emergence of a clover-shaped orbital texture and a transition from insulator to metal. Trapped electrons are directly visualized in dI/dV conductance maps, providing insights into the electronic state evolution in doped strong-correlated systems.
NPJ QUANTUM MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Zhiyuan Wen, Zheng Liu, Jing Zhu, Shunhong Zhang
Summary: This study predicts a new 2D material, monolayer penta-BP2, which exhibits a negative Poisson ratio and intrinsic superconductivity based on the Cairo pentagon lattice. Fluorination/chlorination can efficiently engineer its superconductivity and mechanical properties, making it an appealing platform to investigate unique properties in the Cairo pentagon lattice.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Quantum Science & Technology
Limin Xu, Jiahao Mao, Xingyu Gao, Zheng Liu
Summary: The Hohenberg-Kohn theorem is a cornerstone of modern electronic structure calculations, which states that the properties of a system can be determined by the ground-state expectation values of a HK-type Hamiltonian and the invertibility of the generalized density correlation matrix.
ADVANCED QUANTUM TECHNOLOGIES
(2022)
Article
Materials Science, Multidisciplinary
Zongxiu Wu, Kunliang Bu, Wenhao Zhang, Ying Fei, Yuan Zheng, Jingjing Gao, Xuan Luo, Zheng Liu, Yu-Ping Sun, Yi Yin
Summary: In this study, the effect of different stacking orders on the electronic state in 1T-TaS2 is investigated using scanning tunneling microscopy and spectroscopy. It is found that stacking orders have limited influence on the large-gap spectrum in the ideal bulk material, while specific stacking orders can induce a small-gap or metallic spectrum around the step edge.
Article
Materials Science, Multidisciplinary
Wenhao Zhang, Zongxiu Wu, Kunliang Bu, Ying Fei, Yuan Zheng, Jingjing Gao, Xuan Luo, Zheng Liu, Yu-Ping Sun, Yi Yin
Summary: This study investigates the electronic state of 1T-TaSe2 using scanning tunneling microscopy. Insulating and metallic states are found in different areas of the same sample, and the insulating state is similar to that in 1T-TaS2. Further investigations reveal that the electronic state measured on the upper-layer surface is associated with different stacking orders and the lower layer's electronic state.
Article
Materials Science, Multidisciplinary
Jiahao Mao, Haifeng Tang, Wenhui Duan, Zheng Liu
Summary: By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the generalized density, the performance of different levels of density functional approximations was examined alongside those widely used for interacting electrons, such as local density approximation (LDA) and generalized-gradient approximation (GGA). It was shown that by adding the lowest-order and nearest-neighbor density variation correction to the simple LDA, a semilocal energy functional in the spirit of GGA is almost exact over a wide range of inhomogeneous density distribution. Additionally, the error structures of LDA and GGA bear a high level of resemblance to the quantum phase diagram of the system, providing insights into the success and failure of these approximations in a general context.
Article
Materials Science, Multidisciplinary
Li Cheng, Xuanyu Long, Xiaobin Chen, Xiaolong Zou, Zheng Liu
Summary: The study shows that a flat band in 1T-TaS2 can be understood by adjusting the t(2g) basis, and the rehybridization of three orbitals by the CDW order leads to the formation of the flat band.
Article
Physics, Multidisciplinary
Li Cheng, Shunhong Zhang, Shuang Qiao, Xiaofeng Wang, Lizhao Liu, Zheng Liu
PHYSICAL REVIEW RESEARCH
(2020)