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Volumn 89, Issue 20, 2014, Pages

Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations

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[No Author keywords available]

Indexed keywords


EID: 84901477917     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.89.205416     Document Type: Article
Times cited : (353)

References (39)
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    • We have observed the existence of small regions of phonon instability in the flexural acoustic (ZA) modes around (Equation presented) in graphene, silicene, molybdenum disulfide, and gallium chalcogenides. The region of instability shows extreme sensitivity to simulation parameters such as supercell size and (Equation presented)-point sampling. Moreover, the absolute values of the imaginary frequencies are similar to the amount by which the acoustic branches of the dispersion curve miss zero when Newton's third law is not imposed on the matrix of force constants. For these reasons we believe that these regions of instability are spurious.
    • We have observed the existence of small regions of phonon instability in the flexural acoustic (ZA) modes around (Equation presented) in graphene, silicene, molybdenum disulfide, and gallium chalcogenides. The region of instability shows extreme sensitivity to simulation parameters such as supercell size and (Equation presented)-point sampling. Moreover, the absolute values of the imaginary frequencies are similar to the amount by which the acoustic branches of the dispersion curve miss zero when Newton's third law is not imposed on the matrix of force constants. For these reasons we believe that these regions of instability are spurious.
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    • To determine the effective mass at the K point, we fitted (Equation presented), where (Equation presented) is the distance from the K point, (Equation presented) is the polar angle, and the (Equation presented) are fitting parameters, to our energy bands along the K-(Equation presented) and the K-M lines. At the (Equation presented) point we used a similar procedure, but with a fitting function (Equation presented). At the M point, where the effective mass is anisotropic, we fitted (Equation presented) separately along the M-(Equation presented) and M-K directions to obtain the effective masses along the two principal axes of the effective mass tensor.
    • To determine the effective mass at the K point, we fitted (Equation presented), where (Equation presented) is the distance from the K point, (Equation presented) is the polar angle, and the (Equation presented) are fitting parameters, to our energy bands along the K-(Equation presented) and the K-M lines. At the (Equation presented) point we used a similar procedure, but with a fitting function (Equation presented). At the M point, where the effective mass is anisotropic, we fitted (Equation presented) separately along the M-(Equation presented) and M-K directions to obtain the effective masses along the two principal axes of the effective mass tensor.
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