Ab initio calculation of vibrational and thermodynamic properties of SrX (S, Se, Te) in the B1 (NaCl) and B2 (CsCl) structures

Souadkia, M.; Bennecer, B.; Kalarasse, F.; Mellouki, A.

doi:10.1016/j.commatsci.2010.12.031

Cited by 37 publications

(12 citation statements)

References 40 publications

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“…Strontium chalcogenides SrX (X = O, S, Se, and Te) have wide range of scientific and technological application in television picture tube glass, catalysis, microelectronics, luminescent devices, radiation dosimetry, fast high resolution optically stimulated luminescent devices, and infrared sensitive device [2].…”

Section: Introductionmentioning

confidence: 99%

“…The full-potential linear augmented plane-wave method (FP-LAPW) has been exercised to probe the ground state properties such as lattice parameter, bulk modulus, and its pressure derivative, elastic constant and structural stability of the compound SrS, SrSe, and SrTe, respectively [1][2][3][4][5][6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…The Burger mechanism was used to study lattice dynamics of SrX (X = S, Se and Te) and their pressure dependence in both B1 and B2 phases to predict the temperature and pressure dependence of thermal expansion coefficient, bulk modulus, and the heat capacity [2]. The Energy-dispersive X-ray diffraction (EDXD) observes the transition pressure (P T ) in SrO = 36 GPa [3,4], SrS = 18 GPa [3,7], SrSe = 14 GPa [3], and SrTe = 12 GPa, respectively [3,5].…”

Section: Introductionmentioning

confidence: 99%

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High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

et al. 2016

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Pressure-and temperature-dependent mechanical, elastic, and thermodynamical properties of rock salt to CsCl structures in semiconducting SrX (X = O, S, Se, and Te) chalcogenides are presented based on model interatomic interaction potential with emphasis on charge transfer interactions, covalency effect, and zero point energy effects apart from long-range Coulomb, short-range overlap repulsion extended and van der Waals interactions. The developed potential with non-central forces validates the Cauchy discrepancy among elastic constants. The volume collapse (V P /V 0 ) in terms of compressions in SrX at higher pressure indicates the mechanical stiffening of lattice. The expansion of SrX lattice is inferred from steep increase in V T /V 0 and is attributed to thermal softening of SrX lattice. We also present the results for the temperaturedependent behaviors of hardness, heat capacity, and thermal expansion coefficient. From the Pugh's ratio (/ = B T /G H ), the Poisson's ratio (m) and the Cauchy's pressure (C 12 -C 44 ), we classify SrO as ductile but SrS, SrSe, and SrTe are brittle material. To our knowledge these are the first quantitative theoretical prediction of the pressure and temperature dependence of mechanical stiffening, thermally softening, and brittle nature of SrX (X = O, S, Se, and Te) and still await experimental confirmations.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

et al. 2016

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“…The last type of deformation, which yields C 11 + 2C 12 + 4C 44 , is a rhombohedral distortion. The calculated PBE-GGA elastic constants for the Ba x Sr 1−x S ternary [20], c [21], d [22], e [23], f [12], g [7], h [11], i [24], j [9], k [25], l [26], m [27], n [8], o [28] alloys are listed in Table 2. The requirement of mechanical stability in a cubic structure leads to the following restrictions on the elastic constants: C 11 − C 12 > 0, C 11 + 2C 12 > 0, C 11 > 0, C 44 > 0 and C 12 < B < C 11 .…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…First principle calculations of structural, electronic and thermodynamic properties of SrS have been carried out by Labidi et al [11]. 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.…”

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

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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.

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SrS: Phase Transition Pressure, Phase Transition Temperature

Strauch

2017

Semiconductors

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Ab initio calculation of vibrational and thermodynamic properties of SrX (S, Se, Te) in the B1 (NaCl) and B2 (CsCl) structures

Cited by 37 publications

References 40 publications

High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

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

SrS: Phase Transition Pressure, Phase Transition Temperature

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