First principles study of structural, elastic and electronic structural properties of strontium chalcogenides

Salam, Manal M. Abdus

doi:10.1016/j.cjph.2018.10.027

Cited by 14 publications

(7 citation statements)

References 40 publications

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“…Because all the studied MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds crystallize in the cubic ( Fm 3̅ m ) structure, they have three independent elastic constants such as longitudinal ( C 11 ), transverse ( C 12 ), and shear ( C 44 ) due to symmetry constraints ( C 11 = C 22 = C 33 , C 12 = C 13 = C 23 , C 44 = C 55 = C 66 , and C ij = C ji ). The calculated second-order elastic constants are given in Table S4 and are consistent with the available ultrasonic pulse echo − and Brillouin scattering measurements as well as with previous first-principles calculations. ,,,− The obtained elastic constants satisfy the Born stability criteria indicating the mechanical stability of all these MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds. We then computed bulk ( B ) and shear ( G ) moduli from the calculated elastic constants with Voigt–Reuss–Hill (VRH) approximation using eqs and , respectively. Later, the obtained B and G values are used to calculate Young’s modulus ( E ) using eq .…”

Section: Results and Discussionsupporting

confidence: 80%

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

Roshan

Yedukondalu

Muthaiah

et al. 2021

ACS Appl. Energy Mater.

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Materials with an intrinsic (ultra)low lattice thermal conductivity (k L ) are critically important for the development of efficient energy conversion devices. In the present work, we have investigated microscopic origins of low k L behavior in BaO, BaS, and MgTe by exploring lattice dynamics and phonon transport of 16 isostructural MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds in the rocksalt (NaCl)-type structure. Anomalous trends are observed for k L in MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds except for the MgX (X = O, S, Se, and Te) series in contrast to the expected trend from their atomic mass. The underlying mechanisms for such low k L behavior in large mismatch atomic mass systems, namely, BaO, BaS, and MgTe, are thoroughly analyzed. We propose the following factors that might be responsible for low k L behavior in these materials: (1) high mass contrast provides a phonon gap between the acoustic and optic branches; (2) softening of transverse acoustic (TA) phonon modes due to the presence of heavy element; (3) low-lying optic (LLO) phonon modes fall into the acoustic mode region and are responsible for softening of the acoustic phonon modes or enhancing the overlap between LLO (TO) and longitudinal acoustic (LA) phonon modes, thereby increasing scattering rates; (4) shorter phonon lifetimes; and (5) a relatively high density (ρ) and a large Gruneisen parameter (γ) leads to strong anharmonicity. Moreover, tensile strain causes a further reduction in k L for BaO, BaS, and MgTe through phonon softening and near ferroelectric instability. Our comprehensive study on 16 binary MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds provides a pathway for designing (ultra)low k L materials through phonon engineering even with simple crystal systems.

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Section: Results and Discussionsupporting

confidence: 80%

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

Roshan

Yedukondalu

Muthaiah

et al. 2021

ACS Appl. Energy Mater.

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“…The E 0 and V 0 for both the FCC and BCC structures have been acquired via this curve, and the slop has been determined from typical E-V plots of SrO. We have calculated the common value of slop [1]. Value of phase transition can also be derived from given formula:…”

Section: Phase Transitionmentioning

confidence: 99%

“…We have noticed during literature review that, Manal et al have investigated phase transition between SrO (FCC) and SrO(BCC) at 36.7 GPa, and also observed SrO(FCC) is more energetically stable than SrO(BCC) at 0 GPa [1]. Dadsetani et al have reported optical properties of NaCl phase SrO [2].…”

Section: Introductionmentioning

confidence: 99%

First principles investigation of electronic and elastic properties of strontium oxide and strontium peroxide phases: insights into structural stability and phase transitions

Patel,

Dabhi,

Vora

2023

Phys. Scr.

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Strontium oxide (SrO) and Strontium peroxide (SrO2) with multiple phases have been observed to exist at various temperatures and pressures, however there is little literature available on their properties. We have therefore attempted to discover several unexplored properties of various phases of SrO and SrO2. In this study, the electronic and elastic properties of SrO and SrO2 have been calculated via the first principle approach. We performed the said calculations over four available phases (FCC, BCC, hexagonal-1, and hexagonal-2) of SrO and two available phases (tetragonal and orthorhombic) of SrO2. The calculations have been conducted using density functional theory within the scalar-relativistic norm-conserving optimized Vanderbilt pseudopotential. In this study, equilibrium lattice parameter, elastic constants, structural stability, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Pugh ratio, Universal anisotropy index, Cauchy pressure and Kleinman’s internal strain parameter as elastic properties; the band gap and nature of the band gap as electronic properties have been calculated for the aforementioned materials. The phase transition between FCC-SrO and BCC-SrO has been observed during the calculation of elastic properties at 47 GPa. Based on the mechanical stability criteria, all phases except SrO(BCC) and SrO(Hexagonal-2) have been found to pass. The value of the bulk modulus have been observed between 68 GPa and 88 GPa for the different phases of SrOx [x = 1, 2]. Satisfactory agreement could be found between the present results and the available theoretical and experimental results.

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“…Manal et al investigated the structural, elastic, and electronic properties of strontium chalcogenide and examined the phase transition between the FCC (NaCl) and BCC (CsCl) phases of strontium oxide using density functional theory (DFT) within the generalized-gradient approximation (GGA). 15 Rajput et al investigated the temperature-dependent transport properties of strontium chalcogenides in their rock salt and hexagonal monolayer phases using density functional theory. They also calculated the Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit of these materials.…”

Section: ■ Introductionmentioning

confidence: 99%

“…As per the literature review, most of the work has been done only on FCC and BCC phases of SrO, and no work could be found in the case of hexagonal-1, hexagonal-2, and SrO 2 structures. Manal et al investigated the structural, elastic, and electronic properties of strontium chalcogenide and examined the phase transition between the FCC (NaCl) and BCC (CsCl) phases of strontium oxide using density functional theory (DFT) within the generalized-gradient approximation (GGA) . Rajput et al investigated the temperature-dependent transport properties of strontium chalcogenides in their rock salt and hexagonal monolayer phases using density functional theory.…”

Section: Introductionmentioning

confidence: 99%

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

Patel,

Dabhi,

Vora

2023

ACS Omega

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The significance of strontium oxide (SrO) and strontium peroxide (SrO2) is currently being investigated as one of the countless potential uses for green energy. However, few studies have examined the distinctive properties of several phases of SrO and SrO2. In order to fill this research gap, we have conducted a study on their various properties through “density functional theory (DFT)” under ideal conditions. This includes the study of electronic, optical, thermodynamic, and thermoelectric properties of the above-mentioned materials. For this study, the “Quantum Espresso” tool in DFT using Perdew–Burke–Ernzerhof-generalized-gradient approximation (PBE-GGA) as the exchange–correlation functional and “Optimized Norm-Conserving Vanderbilt (ONCV)” as the pseudopotential has been used. The face-centered cubic (FCC), body-centered cubic (BCC), hexagonal-1, and hexagonal-2 phases of SrO and the tetragonal and orthorhombic phases of SrO2 have been selected for the aforesaid study, for which some structural information has already been available. During this study, the energy band gap as an electronic property; the dielectric constant, refractive index, absorption coefficient, reflectivity, and energy loss function as optical properties; entropy, heat capacity, Debye temperature, and Debye sound velocity as thermodynamic properties; and the Seebeck coefficient, thermal conductivity, electrical conductivity, and figure of merit as thermoelectric properties have been investigated. In addition, phonon dispersion curves and formation energies have been used to confirm the dynamical stability and thermodynamic stability, respectively, for all of the materials mentioned above. The curve showed that the FCC, hexagonal-1, and hexagonal-2 phases of “SrO” are dynamically stable. These materials have good optoelectronic properties and can be used in ultraviolet sensors due to their intermediate band gap and highest material response in the ultraviolet range. In terms of thermoelectric property, the maximum value of “figure of merit” for the above material has been achieved up to 0.5. Satisfactory agreement has been found between the current findings and the known theoretical and experimental findings.

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First principles study of structural, elastic and electronic structural properties of strontium chalcogenides

Cited by 14 publications

References 40 publications

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

First principles investigation of electronic and elastic properties of strontium oxide and strontium peroxide phases: insights into structural stability and phase transitions

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

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First principles study of structural, elastic and electronic structural properties of strontium chalcogenides

Cited by 14 publications

References 40 publications

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

First principles investigation of electronic and elastic properties of strontium oxide and strontium peroxide phases: insights into structural stability and phase transitions

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO2 Phases: A Density Functional Theory Approach

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Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach