Study of the Structural and Electronic Properties of MgO in the Wurtzite Phase Using the Density Functional Theory

Authors Y. Benkrima1,2 , A. Souigat1,2 , A. Achouri2, M.E. Soudani2 , Y. Chaouche3 , Z. Korichi1 , D. Slimani1

1Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria

2Lab. Développement des Energies Nouvelles et Renouvelables en Zones Aride et Sahariennes, Univ Ouargla, Fac. des Mathématiques et des Sciences de la Matière, 30000 Ouargla, Algeria

3Laboratoire de physique appliquée et théorique, larbi tebessi university, route de constantine 12002, Tebessa, Algeria

Issue Volume 14, Year 2022, Number 1
Dates Received 20 December 2021; revised manuscript received 20 February 2022; published online 28 February 2022
Citation Y. Benkrima, A. Souigat, et al., J. Nano- Electron. Phys. 14 No 1, 01003 (2022)
PACS Number(s) 71.20. – b
Keywords Density functional theory (DFT), Siesta, MgO, Structural properties (9) , Electronic properties (3) .

The ab initio pseudopotential method is based on Density Functional Theory (DFT), in which the Generalized Gradient Approximation (GGA) according to the scheme described by Perdew-Burke-Ernzerhof (PBE) and the Local Density Approximation (LDA) according to the scheme described by Ceperly-Alder (CA) are used. The method is implemented using the Siesta program to investigate the structural and electronic properties of the wurtzite (B4) phase of magnesium oxide (MgO) compound. Indeed, it is a useful method to predict the crystal structure of MgO. Actually, the calculated structural parameters of this compound are consistent with the available experimental data, so these results can be considered as a good prediction. Both the lattice constants and band gap at zero pressure are found to be in agreement with previous theoretical and experimental results. Besides, the binding energy is verified and compared with previous work. Electronic properties, especially the Total Density of States (TDOS) and Partial Density of States (PDOS), also show that the contribution of the oxygen atom to DOS in the region close to the Fermi level is significant. Comparison of the calculated lattice parameters and all electronic properties with the available experimental values reveals the compatibility between them. These results are in broad agreement with experimental results.

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