2021   01   az   p.36-39 V.N. Jafarova,
Ab-initio study of band structure and density of states of ZnO		  pdf 

ABSTRACT

We present results of theoretical study of the structural and electronic properties of hexagonal semiconductor ZnO. The structural and electronic properties of bulk ZnO crystal were studied by the DFT method within the Local Density and General Gradient Approximations using Atomistix ToolKit (ATK) program software. The Perdew-Burke- Erenzhorf (PBE) and Perdew-Zunger (PZ) exchange-correlation functionals and Double Zeta Polarized (DZP) basis sets are used in ab-initio calculations. We use Hubbard U semiempirical correction for obtaining of forbidden band width value close to experimental one for modeling of “ideal” crystal ZnO.

Keywords: ZnO, lattice parameter, band structure, density of states, Density Functional Theory, Local Density Approximation, Generalized Gradient Approximation
UOT: 538.915

DOI:-

Received: 09.02.2021

AUTHORS & AFFILIATIONS

Institute of Physics of Azerbaijan National Academy of Sciences, 131 H. Javid ave, Baku, AZ-1143, Azerbaijan
E-mail: vcafarova@beu.edu.az 		[1]   T. Makino, Y. Segawa, M. Kawasaki, et al., Appl. Phys. Lett. 2001, 78, p. 1237.
[2]   P. Hohenberg, W. Kohn. Phys. Rev., 1964, v.136, p. B864.
[3]   W. Kohn and L. Sham. Phys. Rev., 1965, v.140, p.A1133.
[4]   J. Perdew, K. Burk, Y. Wang, Phys. Rev. B, 1996, v.54, p.16533.
[5]   J.P. Perdew, K. Burke, and M. Ernzerhof. Phys. Rev. Lett. 1996, 77, p.3865.
[6]   J. Perdew and A. Zunger. Phys. Rev. B, 1981, v.23, p.5048.
[7]   F. Martin, S. Matthias. Comput. Phys. Commun., 1999, v.119, p.67.
[8]   B. Himmetoglu, et al., Int. J. of Quant. Chem., 2013, 114(1), p.14.
[9]   H.J. Monkhorst and J.D. Pack. Phys. Rev. B, 1976, v.13, p.5188.
[10]  J.E. Jaffe, J.A. Snyder,et al., Phys. Phys. Rev. B, 2000, 62, p.1660.
[11]  H.Y. Wu, X.L. Cheng, C.H. Hu and P. Zhou. Physica B, 2010, 405, p.606.
[12]  A.S. Mohammadi, S.M. Baizaee and H. Salehi. World Applied Sciences, 2011, 10, p.1530.
[13]  S. Desgreniers. Physical Review B, 1998, 58 (21), p.14101.
[14]  M.K. Yaakob, N.H. Hussin, et al., Integrated Ferroelectrics Int. J., 2014, 155, p.15.
[15]  X. Ma, Y. Wu, Y. Lv, Y. Zhu, J. Phys. Chem. C, 2013, 117, p.26029.
[16]  C. Dong, C. Persson, et al., Phys. Rev. B, 2004, 70, p.195325.
[17]  M.H. Huang, S. Mao, et al., Science, 2001, 292, p.1897.
[18]  K. Harun, M.K. Yaakob, et al., Mater. Res. Express, 2017, 4, p.085908.
[19]  L. Honglin, L. Yingbo, L. Jinzhu, Y. Ke, J. Alloys Compd., 2014, 617, p.102.