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Modern Physics Letters B: Vol. 23, No. 26
Print ISSN: 0217-9849
Online ISSN: 1793-6640

 
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Modern Physics Letters B

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




ELECTRONIC AND OPTICAL PROPERTIES OF BaO, BaS, BaSe, BaTe AND BaPo COMPOUNDS UNDER HYDROSTATIC PRESSURE

S. DRABLIA

Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji-Mokhtar Annaba, Algeria

Laboratoire CIMAP, ENSICAEN, Université de Caen Cedex 04, France

H. MERADJI

Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji-Mokhtar Annaba, Algeria

S. GHEMID

Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji-Mokhtar Annaba, Algeria

N. BOUKHRIS

Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji-Mokhtar Annaba, Algeria

B. BOUHAFS

Laboratoire de Simulation et Modelisation en Sciences des Matériaux, Faculté des Sciences, Université de Sidi Bel-Abbès, Sidi Bel-Abbès, Algeria

G. NOUET

Laboratoire CIMAP, ENSICAEN, Université de Caen Cedex 04, France

Received: 6 February 2009
Revised: 15 May 2009

We have performed first-principle full-potential (linear) augmented plane wave plus local orbital calculations (FP-L/APW + l0) with density functional theory (DFT) in local density approximation (LDA) and generalized gradient approximation (GGA), with the aim to determine and predict the electronic and optical properties of rocksalt BaO, BaS, BaSe, BaTe and BaPo compounds. First we present the main features of the electronic properties of these compounds, where the electronic band structure shows that the fundamental energy gap is indirect (Γ–X) for all compounds except for BaO which is direct (X–X). The different interband transitions have been determined from the imaginary part of the dielectric function. The real and imaginary parts of the dielectric function and the reflectivity are calculated. We have presented the assignment of the different optical transitions existing in these compounds from the imaginary part of the dielectric function spectra with respect to their correspondence in the electronic band. We have also calculated the pressure and volume dependence of the optical properties for these compounds.

Keywords: Barium chalcogenides; FP-LAPW; electronic structure; optical properties; dielectric function; refractive index
PACS: 71.15.Mb, 71.22.+i, 71.15.Ap, 71.20.Nr, 78.20.Ci
Cited by (5):
, . (2017) Theoretical investigation of structural, electronic and optical properties of Mg x Ba 1−x S, Mg x Ba 1−x Se and Mg x Ba 1−x Te ternary alloys using DFT based FP-LAPW approach. Journal of Physics and Chemistry of Solids 110, 15-29. Online publication date: 1-Nov-2017. [Crossref]
, . (2017) Effects of barium (Ba) doping on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds - A theoretical investigation using DFT based FP-LAPW approach. Materials Chemistry and Physics 199, 295-312. Online publication date: 1-Sep-2017. [Crossref]
, . (2017) Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology. Solid State Sciences 71, 92-110. Online publication date: 1-Sep-2017. [Crossref]
, , . (2013) Electronic Structure and Momentum Density of BaO and BaS. Advances in Condensed Matter Physics 2013, 1-6. Online publication date: 1-Jan-2013. [Crossref]
, , , , , . (2010) Structural transformation and vibrational properties of BaO 2 at high pressures. Physical Review B 82:13. Online publication date: 1-Oct-2010. [Crossref]