Charge Density and Density of States (DOS) of Monoclinic ZrO2 Using Meta-GGA DFT Functional

Authors Abdelkrim Mostefai1,2

1 Department of Electronics, Faculty of Electrical Engineering, University of Sidi Bel Abbes, Algeria

2 Department of Electronics, Faculty of Technology, University of Saida, Algeria

Issue Volume 14, Year 2022, Number 3
Dates Received 15 April 2022; revised manuscript received 24 June 2022; published online 30 June 2022
Citation Abdelkrim Mostefai, J. Nano- Electron. Phys. 14 No 3, 03026 (2022)
PACS Number(s) 71.15.Ap, 71.15.Mb
Keywords DFT (35) , Monoclinic ZrO2, Meta-GGA, Slater Type Orbital (STO), ADF-BAND (3) , SiO2 (9) .

In solid-state physics and condensed matter physics, the density of states (DOS) quantifies the number of electronic states susceptible to be occupied and possessing a defined energy in the considered material. This quantity can be calculated as soon as the dispersion relation is known. DOS can be calculated for a wide variety of systems. Certain quantum systems have symmetry due to their crystal structure, which simplifies the calculation of DOS. The total DOS is a parameter that allows determining the electronic conduction properties of a material. For each atom of the crystal, we determine a sphere of radius, inside which we project the electron density onto spherical harmonics (type: s, p, d, or f). The partial DOS are used to identify the structure of chemical bonds in a crystal. A first-principles study of the charge density and DOS of monoclinic ZrO2 (m-ZrO2) is performed using DFT (density functional theory) with m-GGA (TPSS) functional for the exchange correlation potential, pseudopotential (PP) approximation and STO (Slater Type Orbital) as basic functions integrated in the ADF-BAND code. Zirconium oxide (ZrO2) is a high-k dielectric (k = 25 and Eg = 6 eV). ZrO2 is a promising high-k dielectric candidate to replace SiO2 as gate oxide in CMOS because it combines excellent mechanical, thermal, chemical, and dielectric properties.

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