Investigation on NaCl Structure and Properties in External Electric Field

Abstract:

Investigation on structure and electronic structure under external electric field is a very interesting subject. To investigate the evolution of structure and properties from the perspective of electronic structure, the configuration of NaCl crystal has been calculated with the first principles in different external electric field. The system of energy, bond length, geometrical, radial distribution function, difference charge density, and density of states has been carefully examined. The analysis of the calculated results suggested that, with the increasing of external electric field, the system energy presents the roughly increases to a maximum value then begin to decrease, the long range structure become more disordered, the geometrical structure is significantly influenced, the iconicity of NaCl enhances.

• Periodical: Materials Science Forum (Volume 898)
• Pages: 1940-1946
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.898.1940
• Online since: June 2017
• Authors: Xin Yu Lv, Jun Wang*, An Ping Dong, Yong Bing Dai, Da Shu
• Keywords: Electric Field, First Principles, NaCl, Structure

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