7 papers
Low and Anisotropic Thermal Conductivity in Mixed-Valent SnS
Xingang Jiang, Yongheng Li, Weiping Guo +4
Compounds of Sn, such as SnSe and SnS, exhibit novel phonon characteristics and low thermal conductivity, making them emerging star materials in the thermoelectric family. In this…
NepTrain and NepTrainKit: Automated Active Learning and Visualization Toolkit for Neuroevolution Potentials
Chengbing Chen, Yutong Li, Rui Zhao +4
As a machine-learned potential, the neuroevolution potential (NEP) method features exceptional computational efficiency and has been successfully applied in materials science. Cons…
Polarization Vortices in a Ferromagnetic Metal via Twistronics
Yingzhuo Lun, Xinxin Hu, Qi Ren +15
Recent advances in moire engineering provide new pathways for manipulating lattice distortions and electronic properties in low-dimensional materials. Here, we demonstrate that twi…
A single-phase epitaxially grown ferroelectric perovskite nitride
Songhee Choi, Qiao Jin, Xian Zi +21
The integration of ferroelectrics with semiconductors is crucial for developing functional devices, such as field-effect transistors, tunnel junctions, and nonvolatile memories. Ho…
First-Principles Investigation of Auxetic Piezoelectric Effect in Nitride Perovskites
Yanting Peng, Zunyi Deng, Siyu Song +2
The recently reported auxetic piezoelectric effect, which acts as the electrical counterpart of the negative Poisson's ratio, is of significant technical importance for application…
Enhanced Charge Transport in A-site Ordered Perovskite Derivatives A2A'Bi2I9 (A = Cs; A'= Ag, Cu): A First-Principles Study
Shuhan Li, Siyu Song, Peng Lv +3
Recent experiments have synthesized Cs2AgBi2I9 by partially substituting Cs+ with Ag+ at the A-site of Cs3Bi2I9, resulting in enhanced charge transport properties compared to Cs3Bi…