Electronic structure and structural phase stability in BaS, BaSe, and BaTe

Gopalakrishnan, Kailash; Palanivel, B.; Rajagopalan, M.

doi:10.1103/physrevb.50.12318

Cited by 111 publications

(60 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…It is also known that the barium chalcogenides have the highest ionic character among the all other alkaline-earth chalcogenide compounds and show metallization behavior [1,2] together with a structural phase transition under high pressures [3]. The importance of these materials arise from the large technological applications in microelectronics, light-emitting diodes (LEDs), laser diodes (LDs), and magneto-optical devices [4].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First principles study of barium chalcogenides

Gökoğlu

2008

Journal of Physics and Chemistry of Solids

View full text Add to dashboard Cite

a b s t r a c tIn this study, ab initio calculation results of the vibrational properties and elastic parameters as well as characteristic Debye temperature and Poisson's ratios of two barium chalcogenides, BaSe and BaS, which crystallize in NaCl-type structure, were presented. Calculations were based on plane wave basis sets together with ultrasoft pseudopotentials in the framework of density functional theory (DFT) with generalized gradient approximation. Phonon dispersion spectra were obtained using the first principles linear response approach of the density functional perturbation theory (DFPT). The detailed total energy calculations were performed in order to obtain elastic constants using distortions on cubic phase. The calculated structural, elastic, and thermal parameters of BaSe and BaS systems agree well with the available experimental data and theoretical calculations.

show abstract

Section: Introductionmentioning

confidence: 99%

“…The electronic structure and optical properties of these compounds (BaX; X ¼ Se, S, Te) were investigated in previous experimental [5,6] and theoretical studies [3,[7][8][9][10]. The phase transition behavior from NaCl (B1) to CsCl (B2) structures were also studied extensively.…”

Section: Introductionmentioning

confidence: 99%

First principles study of barium chalcogenides

Gökoğlu

2008

Journal of Physics and Chemistry of Solids

View full text Add to dashboard Cite

show abstract

“…From a theoretical point of view, several first-principle calculations were made for BaS, BaSe and BaTe compounds by a variety of methods [5,[10][11][12][13][14][15][16]. Wei and Krakauer [10] have used the linearized augmented plane wave (LAPW) method to study both structural and metallization transition of BaSe and BaTe.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides

Bouhemadou

Khenata

Zegrar

et al. 2006

Computational Materials Science

115

View full text Add to dashboard Cite

A theoretical studies of structural, electronic, elastic and high pressure properties in barium chalcogenides BaX (X = S, Se, Te, Po) are performed, using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). In this approach the local-density approximation (LDA) and generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Moreover, the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for band structure calculations. The equilibrium lattice constant and the bulk modulus agree well with the experiments. The pressures at which these compounds undergo structural phase transition from NaCl (B1) to CsCl (B2) phase were found to be in good agreement with the available experimental data. Results obtained for band structure using GGA-EV show a significant improvement over other theoretical work and are closer to the experimental data. A linear relationship is observed between theoretical band gap and 1/a 2 (where a is lattice constant).We have determined the elastic constants C 11 , C 12 and C 44 at ambient conditions in both B1 and B2 structures, which have not been established neither experimentally nor theoretically. Further, we have also calculated the pressure dependence of the elastic constants for the B1 structure of the four compounds.

show abstract

“…[34], b [35], c [11], d [36], e [23], f [37], g [38], h [39], i [9], j [28], k [9], l [40] To analyze the physical origins of the band gap bowing, we followed the procedure of Bernard and Zunger [42] and decomposed the bowing parameter into three physically distinct contributions:…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…Using density-functional perturbation theory, the lattice dynamics of SrX (X = S, Se and Te) and their pressure dependence in both B1 (NaCl structure) and B2 (CsCl structure) phases have been investigated by Souadkia et al [12]. The structural and electronic properties of BaS and SrS binary compounds were investigated in previous experimental [13][14][15] studies. However, the thermodynamic properties of these materials are rarely studied.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

Manohar

Touam

Hamioud

et al. 2015

Materials Science-Poland

View full text Add to dashboard Cite

The structural, elastic, electronic and thermodynamic properties of Ba x Sr 1−x S ternary alloys have been investigated using the full-potential (linearized) augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard's law and the bulk modulus from linear concentration dependence (LCD) was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of Ba x Sr 1−x S alloy was investigated by calculating the excess enthalpy of mixing, ∆H m and the calculated phase diagram showed a broad miscibility gap with a critical temperature.

show abstract

Electronic structure and structural phase stability in BaS, BaSe, and BaTe

Cited by 111 publications

References 22 publications

First principles study of barium chalcogenides

First principles study of barium chalcogenides

Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

Contact Info

Product

Resources

About