Pressure dependence of elastic properties of ZnX (X = Se, S and Te): Role of charge transfer

Bulletin of materials science

R K Singh¹  P Sharma²  N Kaurav²  Dinesh Varshney² 

[1] Lakshmi Narayan College of Technology, Raisen Road, Bhopal 462 021, India$$Lakshmi Narayan College of Technology, Raisen Road, Bhopal 462 021, IndiaLakshmi Narayan College of Technology, Raisen Road, Bhopal 462 021, India$$;School of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452 017, India$$School of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452 017, IndiaSchool of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452 017, India$$

关键词: Phase transition;    elastic constants;    thermodynamical properties.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

An effective interaction potential (EIOP) is developed to invoke the pressure induced phase transition from zinc blende (𝐵3) to rocksalt (𝐵1) structure and anharmonic properties in ZnX (X = Se, S, Te) semiconductors. The effective interaction potential incorporates the long range Coulomb interaction, van der Waals interaction and short-range repulsive interaction up to second neighbour ions within the Hafemeister and Flygare approach as well as the charge transfer effects caused by the electron-shell deformation of the overlapping ions. The van der Waals coefficients are computed by the Slater Kirkwood variation method as a first step. Later on, we evaluate volume collapse, second order and third order elastic constants with pressure pointing to the systematic trends in all compounds of zinc blende structure and their thermal properties such as force constant, Gruneisen parameter, compressibility, Debye temperature etc. The vast volume discontinuity in pressure�?�volume (PV) phase diagram identifies the structural phase transition from zinc blende (𝐵3) to rock salt (𝐵1) structure and is consistent with those revealed from earlier reports.

【 授权许可】

Unknown