firstprinciplecalculation相关论文
Consistency between density func-tional theory calculations and X-ray photoelectron spectroscopy measure-ments confirms ......
First principle method was used to investigate the complex dielectric function of CuInSe2, which agrees well with the ex......
Surface-Assisted Two-Dimensional Diyne Polycyclotrimerization: Direct Visualization and the Mechanis
Cyclotrimerization of alkynes to aromatics represents a promising approach to fabricate two-dimensional conjugated netwo......
层状的ZrTe5作为一种热电材料的同时,因其具有高磁阻、手性反常磁效应等性质而广受关注。最近的研究表明,单层ZrTe5拥有较大的能隙,且......
Topological semimetal and Fermi‐arc surface states in the electronic structure of pyrochlore iridate
We investigate novel phases that emerge from the interplay of electron correlations and strong spin-orbit interactions.W......
The Hexagonal boron nitride(h-BN)substrate has been reported that it can improve the carrier mobility of thin films [1].......
Organic-inorganic hybrid perovskite crystal structure and properties of first principles calculation
Organic-inorganic hybrid perovskites are key materials for high efficiency solid-state solar cells.Different halide ......