First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe

Rached, D.; Rabah, M.; Benkhettou, N.; Khenata, R.; Soudini, B.; Al‐Douri, Y.; Baltache, H.

doi:10.1016/j.commatsci.2005.08.005

Cited by 80 publications

(25 citation statements)

References 36 publications

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“…5), and compared with experimental and previous theoretical values. In spite of the agreement between our results and those obtained by the FP-LAPW method [21], the divergence of some values is obvious, especially for the hole effectives masses. This is expected because the topology of band structures is very well described from FP-LAPW calculations by using the GGA and EV-GGA approximations that are known to improve bandgap values compared to the LDA approximation [22,42,43], that is from our work.…”

Section: Electronic Propertiescontrasting

confidence: 79%

First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

Ameri

Rached

Rabah

et al. 2008

Physica Status Solidi (b)

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We present the results of first‐principles study of the structural and electronic properties of Bex Zn1–x S and Bex Zn1–x Te alloys for different concentrations x. The computational method is based on the full‐potential muffin‐tin orbitals method (FP‐LMTO) in the framework of density‐functional theory (DFT). The exchange and correlation energy is described in the local density approximation (LDA) using Perdew–Wang parameterization. We have investigated the effect of composition on the ground‐state properties, band gap and effective mass. We report the results concerning the variation of the gaps and crossover of the direct, indirect bandgap and the bowing. Using the approach of Zunger and coworkers, the microscopic origins of bandgap bowing have been detailed and explained. A reasonable agreement is found from the comparison of our results with other theoretical calculations. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Electronic Propertiescontrasting

confidence: 79%

First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

Ameri

Rached

Rabah

et al. 2008

Physica Status Solidi (b)

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“…No reported results are available for the elastic moduli of the ternary alloys Be 1-x V x Te, where x = 0.25, 0.50 and 0.75. There is a good agreement between our calculated values for C 11 , C 12 and C 44 of BeTe and the previously calculated one [38][39][40][41]. All calculated elastic constants for all alloys, i.e.…”

Section: Elastic Propertiessupporting

confidence: 77%

Half-metallic ferromagnetism in Be1−x V x Te alloys: an Ab-initio study

et al. 2015

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First-principles calculations of the structural, elastic, electronic, magnetic and thermodynamic properties of zinc blende Be 1-x V x Te alloys (x = 0, 0.25, 0.50, 0.75 and 1) based on spin-polarized density functional theory are performed using full-potential augmented plane wave method, within the spin generalized gradient approximation for the exchange-correlation potential. The equilibrium structural parameters such as lattice constant (a 0 ), bulk modulus (B 0 ) and first pressure derivative of bulk modulus (B 0 ) are optimized for all alloys. The elastic constants C 11 , C 12 , C 44 and anisotropy coefficients are also estimated. The calculations of the band structure and the density of states demonstrate that all Be 1-x V x Te (x = 0.25, 0.50, 0.75 and 1) alloys are complete half-metals. The investigation of the band structure and the density of states demonstrate that Be 0.75 V 0.25 Te alloy is entirely half-metal, whereas Be 0.50 V 0.50 Te and Be 0.25 V 0.75 Te alloys are nearly half-metal. The estimation of the s(p)-d exchange splitting constants N 0a (conduction band) and N 0b (valence band), as obtained through the density of states, have been used to indicate the magnetic behavior of the compounds. From the total magnetic moment, it is observed that the p-d hybridization reduces the local magnetic moment of V atom from its free space charge of 3l B and generates small local magnetic moments on the nonmagnetic Be and Te sites. Lastly, based on the quasi-harmonic Debye model, the obtained macroscopic thermodynamic properties, such as thermal expansion coefficient, heat capacities and Debye temperate, are presented in detail.

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“…Note that the anion p bands shift up in energy going from the sulphide to the Po. This is the normal behaviour related to the increase of the lattice parameters, which was also found for II-VI compounds [36][37][38]. The calculated values of band gaps and valence band widths for the four compounds studied in present work are given in Table 5 It is well known that the LDA and the GGA usually underestimate the energy gap [39,40].…”

Section: Elastic Constantsmentioning

confidence: 77%

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

Bouhemadou

Khenata

Zegrar

et al. 2006

Computational Materials Science

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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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First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe

Cited by 80 publications

References 36 publications

First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

Half-metallic ferromagnetism in Be1−x V x Te alloys: an Ab-initio study

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

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First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe

Cited by 80 publications

References 36 publications

First principles study of structural and electronic properties of Bex Zn1–xS and Bex Zn1–xTe alloys

First principles study of structural and electronic properties of Bex Zn1–xS and Bex Zn1–xTe alloys

Half-metallic ferromagnetism in Be1−x V x Te alloys: an Ab-initio study

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

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First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys

First principles study of structural and electronic properties of Be_x Zn_1–xS and Be_x Zn_1–xTe alloys