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PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis
Scott Fredericks, Kevin Parrish, Dean Sayre +1
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecula…
High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening
Jingyu Qu, David Zageceta, Weiwei Zhang +1
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric ma…
Magnetic borophenes from evolutionary search
Meng-Hong Zhu, Xiao-Ji Weng, Guoying Gao +9
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materia…