2022   01   az   p.43-46 V.N. Jafarova,
Ab initio study of structural and electronic properties of ZnSe within LSDA and LSDA+U methods		  pdf 

ABSTRACT

The structural and electronic properties of ZnSe crystal were studied by DFT within LSDA and LSDA+U methods using Atomistix ToolKit program software. The electron-ion interactions were treated by the norm-concerning Fritz-Haber-Institute pseudopotential. The PZ exchange-correlation functional and DZP basis sets were used in resent calculations. First-principle studied reveal that the valence band maximum and conduction band minimum located at the Γ (0, 0, 0) symmetric point.

Keywords: ZnSe, Density Functional Theory (DFT), Local Density Approximation (LDA), lattice parameter, band structure.
UOT: 538.915

DOI:-

Received: 17.02.2022

AUTHORS & AFFILIATIONS

Institute of Physics of Azerbaijan National Academy of Sciences, 131 H. Javid ave, Baku, AZ-1143
E-mail: vcafarova@beu.edu.az 		REFERENCIES

[1]   G.F. Neumark, R.M. Park, J.M. Depuydt, Physics Today, 1994, v.47,p.26.
[2]   H. Karzel et al..Physical Review B, 1996, v. 53, p.11425.
[3]   P. Hohenberg, W. Khon. Phys. Rev. B, 1964, v.136, p.B864.
[4]   R.G. Parr and W. Yang, Oxford University Press, New York, Oxford, IX, 1989, 333 p.
[5]   M. Cococcioni and S. de Gironcoli. Phys. Rev. B 2005, v.71, p. 035105-1.
[6]   F. Martin, S. Matthias. Comput. Phys. Commun., 1999, v. 119, p. 67.
[7]   H.J. Monkhorst, J.D. Pack. Phys. Rev. B, 1976, v.13, p.5188.
[8]   J. Perdew, A. Zunger. Phys. Rev. B, 1981, v. 23, p. 5048.
[9]   S.G. Alghamdi, A.Z. Alzahrani. Middle-East J. of Sci.Research, 2013, v. 13, p.1144.
[10]  R.W.G. Wyckoff, Crystal Structures 1963, v.1, p.85.
[11]  C.Y. Yeh, Z.W. Lu, S. Froyen, A. Zunger. Phys. Rev. B, 1992, v. 46, p. 10086.
[12]  X.L. Chen, B.J. Huang, Y. Feng, P.J. Wang, C.W. Zhang and P. Li,RSC Adv., 2015, v.5, p.106227.
[13]  H. Park, H. Chung and W. Kim. Mater. Lett., 2013, v.99 p.172.
[14]  V.N. Cəfərova. AMEA Xəbərləri, 2021, v. XLI, № 2, p.121.
[15]  V.N. Cəfərova, AJP Fizika, 2021, c. XXVII, № 2, s.49.
[16]  W.M. Yim and E.J. Stofko. J. Electrochem. Soc. Solid-State Sci. Technol., 1972, v.119, p.381.
[17]  P. Kumar and K. Singh. J. Optoelectron. and Biomed. Mater., 2009, v.1, p. 59.
[18]  S. Dai, G. Feng, Y. Zhang, L. Deng, H. Zhang, S. Zhou, Results in Physics, 2018, v.8, p.628.
[19]  I. Khan, I. Ahmad, H.A.R. Aliabad, M. Maqbool. Materials Today: Proc., 2015, v.2, p.5122.
[20]  C.C. Chen and H.C. Wu. Materials, 2016, v.9, p.164.
[21]  D. Theis. Physica Status Solidi (b), 1977, v.79, p.125.
[22]  W.Y. Liang and A.D. Yoffe. Mathem. and Phys. Sciences, 1967, v. 300, p. 326.