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19942026
most citedCALYPSO: a method for crystal structure prediction

2.9k citations

Showing 2017 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci2017★ 131 cited

Electronic fitness function for screening semiconductors as thermoelectric materials

Guangzong Xing, Jifeng Sun, Yuwei Li +3

We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome…

cond-mat.mtrl-sci2017★ 4 cited

Superconductivity in SrB3C3 clathrate

Li Zhu, Hanyu Liu, Maddury Somayazulu +12

We predict superconductivity for the carbon-boron clathrate SrB3C3 at 27-43 K for Coulomb pseudopotential (mu*) values between 0.17 and 0.10 using first-principles calculations wit…

cond-mat.mtrl-sci2017★ 1k cited

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

Xin-Gang Zhao, Ji-Hui Yang, Yuhao Fu +5

Hybrid organic-inorganic halide perovskites with the prototype material of CHNHPbI have recently attracted intense interest as low-cost and high-performance photo…

cond-mat.mtrl-sci2017★ 1 cited

Modal phenomena of surface and bulk polaritons in magnetic-semiconductor superlattices

Vladimir R. Tuz, Illia V. Fedorin, Volodymyr I. Fesenko

We discuss peculiarities of bulk and surface polaritons propagating in a composite magnetic-semiconductor superlattice influenced by an external static magnetic field. Three partic…

cond-mat.mtrl-sci2017★ 48 cited

Construction of crystal structure prototype database: methods and applications

Chuanxun Su, Jian Lv, Quan Li +4

Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. Thi…

cond-mat.mtrl-sci2017★ 18 cited

Crossing and anti-crossing effects of polaritons in a magnetic-semiconductor superlattice influenced by an external magnetic field

Vladimir R. Tuz, Volodymyr I. Fesenko, Illia V. Fedorin +2

Crossing and anti-crossing effects in dispersion characteristics of both bulk and surface polaritons in a magnetic-semiconductor superlattice influenced by an external static magne…