6 papers
Bi-S network origin of cation-disorder stability and dispersive band edges in AgBiS2
Han-Pu Liang, Songyuan Geng, Heng Kang +9
Cation-disordered AgBiS2 is a promising lead-free optoelectronic material, but both its ordered structure and the microscopic origin of its favorable electronic properties remain d…
Identifying and designing altermagnetic crystals in real space
Ying Chen, Qiushi Huang, Yu Wu +2
Altermagnetism is a compensated magnetic phase characterized by zero net magnetization and exchange-driven spin splitting. However, identifying altermagnets among collinear antifer…
Charge Symmetry Beyond Space-Group Equivalence
Qiu-Shi Huang, Xin-Gao Gong, Su-Huai Wei
Crystallographic space-group symmetry , determined by atomic species and their spatial arrangement, is one of the most important descriptors in solid-state physics, un…
Revisiting the theory of crystal polarization: The downside of employing the periodic boundary conditions
Qiu-Shi Huang, Su-Huai Wei
Periodic boundary condition (PBC) is a standard approximation for calculating crystalline materials properties. However, a PBC crystal is not the same as the real macroscopic cryst…
Effect of Concentration Fluctuations on Material Properties of Disordered Alloys
Han-Pu Liang, Chuan-Nan Li, Xin-Ru Tang +4
Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculat…
Mechanism of Defect Generation in Ionizing-irradiated -SiO: The Nonradiative Carrier Capture-Structural Relaxation Model
Yu Song, Chen Qiu, Su-Huai Wei
The total ionizing dose (TID) effect of semiconductor devices stems from radiation-induced defects in the -SiO dielectrics, but the conventional ``hole transport-tra…