Structure prediction based on ab initio simulated annealing for boron nitride

Article

关键词: HARTREE-FOCK GRADIENTS;    PERIODIC-SYSTEMS;    CRYSTAL-STRUCTURES;    ENERGY STRUCTURES;    CELL PARAMETER;    III-V;    OPTIMIZATION;    PRESSURE;    DIMENSIONS;    ALGORITHM;   

DOI  :  10.1103/PhysRevB.78.144110

来源: SCIE

【 摘 要 】

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstrated that this method can be applied to covalent systems, such as boron nitride, using ab initio energies in all stages of the optimization, i.e., both during the global search and the subsequent local optimization. Ten low-lying structure candidates are presented, including both layered structures and three-dimensional network structures such as the wurtzite and zinc-blende types as well as a structure corresponding to the beta-BeO-type.

【 授权许可】

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