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International Journal of Modern Physics B: Vol. 27, No. 18
Print ISSN: 0217-9792
Online ISSN: 1793-6578

 
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International Journal of Modern Physics B

Condensed Matter Physics; Statistical Physics; Atomic, Molecular and Optical Physics




ELECTRONIC BAND STRUCTURE, OPTICAL, THERMAL AND BONDING PROPERTIES OF XMg2O4(X = Si, Ge) SPINEL COMPOUNDS

F. SEMARI

Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbès – 22000, Algeria

T. OUAHRANI

Theoretical Physics Laboratory, Tlemcen University – 13000, Algeria

H. KHACHAI

Department of Physics, Faculty of Sciences, Sidi Bel-Abbès University – 22000, Algeria

R. KHENATA

Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000, Algeria

M. RABAH

Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbès – 22000, Algeria

A. BOUHEMADOU

Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria

G. MURTAZA

Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan

B. AMIN

Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan

D. RACHED

Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbès – 22000, Algeria

Received: 1 February 2013
Revised: 27 March 2013
Accepted: 5 April 2013
Published: 5 June 2013

Bonding nature as well as structural, optoelectronic and thermal properties of the cubic XMg2O4(X = Si, Ge) spinel compounds have been calculated using a full-potential augmented plane-wave plus local orbitals (FP-APW+lo) method within the density functional theory. The exchange-correlation potential was treated with the PBE-GGA approximation to calculate the total energy. Moreover, the modified Becke–Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The computed ground-state parameters (a, B, B′ and u) are in excellent agreements with the available theoretical data. Calculations of the electronic band structure and bonding properties show that these compounds have a direct energy band gap (Γ-Γ) with a dominated ionic character and the TB-mBJ approximation yields larger fundamental band gaps compared to those obtained using the PBE-GGA. Optical properties such as the complex dielectric function ε(ω), reflectivity R(ω) and energy loss function L(ω), for incident photon energy up to 40 eV, have been predicted. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effects of pressure P and temperature T on the thermal expansion coefficient, Debye temperature and heat capacity for the considered compounds are investigated for the first time.

Keywords: Spinel oxides; DFT; electronic properties; optical properties; thermal properties
PACS: 65.40.De, 71.15.Mb, 78.20.Ci
Cited by (4):
, . (2016) First-principles study of structural, electronic, elastic and phonon properties of AB2O4(A = Ge,Si;B = Mg,Zn,Cd) spinel oxides. Modern Physics Letters B 30:03. Online publication date: 30-Jan-2016. [Abstract | PDF (742 KB) | PDF Plus (746 KB)]
, , , . (2015) Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2 − x)O4. The European Physical Journal B 88:11. Online publication date: 1-Nov-2015. [Crossref]
, , , , , , , . (2015) Structural, Elastic, Electronic Optical and Thermodynamic Properties of $$\hbox {ZnAl}_{2}\hbox {S}_{4}$$ ZnAl 2 S 4. International Journal of Thermophysics 36:10-11, 2940-2952. Online publication date: 1-Nov-2015. [Crossref]
, , , , . (2013) Electronic and Optical Properties of Spinel GeMg 2 O 4 and GeCd 2 O 4. Chinese Physics Letters 30:12, 127401. Online publication date: 1-Dec-2013. [Crossref]