Electronic and structural properties of BaTe

Akbarzadeh, Hadi; Dadsetani, Mehrdad; Mehrani, M

doi:10.1016/s0927-0256(99)00091-9

Cited by 28 publications

(9 citation statements)

References 25 publications

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“…1(a). It is seen from these E-V curves, that the B1 structure is the most stable at room conditions, which is consistent with experimental results and other theoretical works [6][7][8][9][10][11][12][13][14][15][16]. The calculated total energies are fitted to the Murnaghan's equation of state [28] to determine the ground state properties such as the equilibrium lattice constant a 0 , the bulk modulus B 0 and its pressure derivative B 0 .…”

Section: Structural Propertiessupporting

confidence: 82%

“…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%

“…The high pressure structural phase transition of BaSe and BaTe have also been investigated by Jha et al [13] using the three body potential approach. Syassen and co-workers [14], using the linear muffin-tin-orbital (LMTO) method, Akbarzadeh et al [15], using the full-potential linear augmented plane wave (FP-LAPW) and the pseudo-potential plane wave (PP-PW) methods, reported some band structures of BaTe compound. In more recent study Lin and co-workers [5] have used the pseudo-potential plane wave to study the relationship between electronic properties and chemical bonds in BaX compounds.…”

Section: Introductionmentioning

confidence: 99%

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

Bouhemadou

Khenata

Zegrar

et al. 2006

Computational Materials Science

115

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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.

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Section: Structural Propertiessupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Bouhemadou

Khenata

Zegrar

et al. 2006

Computational Materials Science

115

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“…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

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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.

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“…Recently, some experimental [9,10] as well as theoretical [11][12][13][14][15][16][17][18] studies on different aspects of these compounds and on their different chemical forms have been reported. Although the structural, electronic, and thermal properties of BaS and BaTe compounds have been investigated, the BaS 1−x Te x alloy has in contrast received much less attention.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of the Structural, Electronic, and Thermal Properties of $$\hbox {BaS}_{{1-{{x}}}}\hbox {Te}_{{x}}$$ BaS 1 - x Te x Alloy

et al. 2015

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The results of a first-principle study of the structural, electronic, and thermal properties of a BaS 1−x Te x alloy, using the full-potential linear muffin-tin-orbital (FP-LMTO) method in the framework of density functional theory, within both the local density approximation and the generalized gradient approximation are presented. The composition effect on lattice constants, bulk moduli, band gaps, and effective masses is analyzed. The quasi-harmonic Debye model, using a set of total energy versus volume calculations obtained with the FP-LMTO method, is applied to study the thermal and vibrational effects. The temperature effect on the lattice parameters, thermal expansions, heat capacities, and Debye temperatures is determined from the non-equilibrium Gibbs functions. The microscopic origins of the bowing parameter were explained using the approach of Zunger and coworkers.

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Electronic and structural properties of BaTe

Cited by 28 publications

References 25 publications

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

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

First principles study of barium chalcogenides

Ab Initio Study of the Structural, Electronic, and Thermal Properties of $$\hbox {BaS}_{{1-{{x}}}}\hbox {Te}_{{x}}$$ BaS 1 - x Te x Alloy

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