Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1559657 | Computational Condensed Matter | 2015 | 7 Pages |
Abstract
Structural properties, electronic band structure, real and imaginary parts of complex dielectric function of alkali chloride XCl (K, Rb and Li) compounds were investigated under various pressures using first principles calculations. Moreover, Gibbs free energies were also calculated at those pressures. Calculated results of the Gibbs free energy show that LiCl does not show any structural phase transition. However, structural phase transitions of KCl and RbCl occur from NaCl (B1) to CsCl (B2) at 4.5 and 1.7Â GPa pressures, respectively. The electronic band gaps under pressure were also calculated. The calculated physical properties of these compounds are compared with the previous theoretical and experimental results and a good agreement was observed.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Bahattin Erdinc, Mehmet Nurullah Secuk, Murat Aycibin, Sinem Erden Gülebagan, Emel Kilit Dogan, Harun Akkus,