Theoretical study of the phonon properties of SrS

Uğur, Ş.

doi:10.1016/j.mseb.2009.03.013

Cited by 21 publications

(4 citation statements)

References 28 publications

(20 reference statements)

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“…Unfortunately, there is no available experimental gap value for B 2 structure of SrS to be compared with. Compared to the reference 37 and our previous results, the minimum gap in GW approximation is larger than theoretical values in LDA by about 39.60 and 52.81%, respectively. Our result of the B 1 structure in GW approximation is in good agreement with experimental data.…”

Section: Resultscontrasting

confidence: 76%

“…3. It is slightly smaller than the reference result 1.83 eV 37. Usually, the LDA method underestimates the energy gap value.…”

Section: Resultscontrasting

confidence: 56%

“…Because the GW approximation method considers the many body effects, and self‐energy in GW approximation substitutes the exchange correlation potential in LDA, our GW approximation agrees well with that of the experimental data, the calculated band gap along the Γ – X direction for the B 1 structure is 4.10 eV with a relative error of 5.10%. Also we calculate the band gaps of B 2 structure in GW approximation for the first time, the minimum gap value (3.03 eV) in GW is larger than other theoretical values (1.83 eV) 37 using LDA. Meanwhile, the calculated lattice parameters for the B 1 and B 2 structure of SrS using LDA and the bulk modulus, shear modulus, and the elastic constants for both structures are consistent with that of the experiments.…”

Section: Discussionmentioning

confidence: 85%

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Theoretical study of the band gap of SrS in GW approximation

Zhu

Zhang

Chen

et al. 2011

Physica Status Solidi (b)

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Using the first-principles pseudopotential method within a local density approximation of the density functional theory (DFT), the structural, electronic properties of SrS in the NaCl(B1) and CsCl(B2) structures have been studied. The calculated lattice parameters, bulk modulus and elastic constants are in excellent agreement with the experiment value and other theoretical value, whereas the minimum gap error is as high as 50.46% in the B1 structure. To get the reliable band gap values of the B1 structure, we employ the GW (G is Green's function and W is the screened Coulomb interaction) approximation method. The result in GW approximation improves the band gap value of the B1 structure greatly and agrees with the value of experimental measurement. And we also predict the band gap value of the B2 structure reliably by GW approximation.

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Section: Resultscontrasting

confidence: 76%

“…3. It is slightly smaller than the reference result 1.83 eV 37. Usually, the LDA method underestimates the energy gap value.…”

Section: Resultscontrasting

confidence: 56%

Section: Discussionmentioning

confidence: 85%

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Theoretical study of the band gap of SrS in GW approximation

Zhu

Zhang

Chen

et al. 2011

Physica Status Solidi (b)

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“…The MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds are extensively studied from the theoretical perspective, which mainly focused on exploring the elastic, , lattice dynamics, − thermodynamic, , and thermoelectric properties − at ambient and/or high-pressure conditions. However, very limited studies have been dedicated toward understanding the phonon transport in MgSe, MgTe, CaX (X = O, S, Se, and Te) and MTe (M = Mg, Ca, Sr, Ba, and Pb) compounds.…”

Section: Introductionmentioning

confidence: 99%

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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SrS: Bulk Modulus

Strauch

2017

Semiconductors

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Theoretical study of the phonon properties of SrS

Cited by 21 publications

References 28 publications

Theoretical study of the band gap of SrS in GW approximation

Theoretical study of the band gap of SrS in GW approximation

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

SrS: Bulk Modulus

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