First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure

Khenata, R.; Baltache, H.; Rérat, Michel; Driz, M.; Sahnoun, M.; Bouhafs, B.; Abbar, B.

doi:10.1016/j.physb.2003.07.003

Cited by 93 publications

(46 citation statements)

References 25 publications

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“…The calculated band gaps for all studied compositions (x = 0, 0.25, 0.50, 0.75, 1) are given in Table 3, along with the available experimental and theoretical results. It is clear that for the binary compounds SrS and BaS, the band gap values given by the mBJ scheme are in [7], b [30], c [31], d [9], e [32], f [33], g [8] B* = (C 11 -2C 12 )/3 better agreement with the available experimental results in comparison with the values calculated by PBE-GGA. The modified Becke-Johnson potential (mBJ) as proposed by Tran and Blaha reproduces very well the step structure of the exact exchange potential, which is an important result because only the semi local quantities are used [41].…”

Section: Electronic Propertiessupporting

confidence: 74%

“…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%

“…BaS and SrS, two alkaline earth sulfide members of the same group have proven to be excellent phosphor host materials and, since recently, are considered to be of great use in the display and optoelectronic devices [6]. These compounds are technically very important having applications ranging from catalysis to microelectronics [7]. A number of theoretical works exist in the literature dealing with structural, electronic, elastic and thermodynamic properties of SrS and BaS.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Electronic Propertiessupporting

confidence: 74%

Section: Elastic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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“…In view of the reported literature on technological important monochalcogenides as SrX (X = O, S, Se, and Te) [1][2][3][4][5][6][7][8][9][10][11][12], we notice that both the quantum calculations and the lattice model calculations predict the pressure-induced ground state properties and no efforts have been made to explore the temperature-dependent elastic, thermal, and thermodynamical properties of these chalcogenides. In view of these, we made systematic efforts to investigate (a) pressure-induced, and (b) temperature-induced properties.…”

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%

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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Sr(Ag_1−xLi_x)₂Se₂ and [Sr₃Se₂][(Ag_1−xLi_x)₂Se₂] Tunable Direct Band Gap Semiconductors

et al. 2023

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Synthesizing solids in molten fluxes enables the rapid diffusion of soluble species at temperatures lower than in solid-state reactions, leading to crystal formation of kinetically stable compounds. In this study, we demonstrate the effectiveness of mixed hydroxide and halide fluxes in synthesizing complex Sr/Ag/Se in mixed LiOH/LiCl. We have accessed a series of twodimensional Sr(Ag 1À x Li x ) 2 Se 2 layered phases. With increased LiOH/LiCl ratio or reaction temperature, Li partially substituted Ag to form solid solutions of Sr(Ag 1À x Li x ) 2 Se 2 with x up to 0.45. In addition, a new type of intergrowth compound [Sr 3 Se 2 ][(Ag 1À x Li x ) 2 Se 2 ] was synthesized upon further reaction of Sr-(Ag 1À x Li x ) 2 Se 2 with SrSe. Both Sr(Ag 1À x Li x ) 2 Se 2 and [Sr 3 Se 2 ][(Ag 1À x Li x ) 2 Se 2 ] exhibit a direct band gap, which increases with increasing Li substitution (x). Therefore, the band gap of Sr(Ag 1À x Li x ) 2 Se 2 can be precisely tuned via fine-tuning x that is controlled by only the flux ratio and temperature.

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First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure

Cited by 93 publications

References 25 publications

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

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

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

Sr(Ag_1−xLi_x)₂Se₂ and [Sr₃Se₂][(Ag_1−xLi_x)₂Se₂] Tunable Direct Band Gap Semiconductors

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First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure

Cited by 93 publications

References 25 publications

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

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

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

Sr(Ag1−xLix)2Se2 and [Sr3Se2][(Ag1−xLix)2Se2] Tunable Direct Band Gap Semiconductors

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Product

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Sr(Ag_1−xLi_x)₂Se₂ and [Sr₃Se₂][(Ag_1−xLi_x)₂Se₂] Tunable Direct Band Gap Semiconductors