345 citations · 5.8k across the 97 of their papers we have counts for
97 papers
Two-dimensional bimetal-embedded expanded phthalocyanine monolayers: a class of multifunctional materials with fascinating properties
De-Bing Long, Nikolay V. Tkachenko, Qingqing Feng +4
The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-or…
Two-Dimensional Semiconducting Metal Organic Frameworks with Auxetic Effect, Room Temperature Ferrimagnetism, Chiral Ferroelectricity, Bipolar Spin Polarization and Topological Nodal Lines/Points
Xiangyang Li, Qing-Bo Liu, Yongsen Tang +7
Two-dimensional (2D) semiconductors integrated with two or more functions are the cornerstone for constructing multifunctional nanodevices, but remain largely limited. Here, by tun…
Reducing circuit depth in adaptive variational quantum algorithms via effective Hamiltonian theories
Jie Liu, Zhenyu Li, Jinlong Yang
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resour…
High-throughput computational screening for bipolar magnetic semiconductors
Haidi Wang, Qingqing Feng, Xingxing Li +1
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), wi…
Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization
Zhao Liu, Xingxing Li, W. Zhu +2
Here we propose another type of ferromagnetic semiconductors: ferromagnetic negative charge-transfer insulator (FNCTI). In FNCTI, the negative charge-transfer states strongly enhan…
A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory
Yi Fan, Jie Liu, Zhenyu Li +1
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computatio…