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- W3017223460 abstract "Based on the first-principles calculations, we investigated the thermal expansion and related vibrational properties of monolayer α-Se and binary compounds α-TeSe 2 . The effect of binary compounds on thermal expansion properties is explored theoretically. We find the two monolayers show totally positive thermal expansion from 0 to 500 K. The linear thermal expansion coefficients are close to each other below 300 K. However, they are 3.5 and 2.5 × 10 −5 K −1 for α-Se and α-TeSe 2 at 500 K, showing much larger thermal expansion of the former. It can be attributed to the weaker Te–Se bond in α-TeSe 2 . Moreover, the phonon spectra, mode Grüneisen parameters, macroscopic Grüneisen parameters, and the contributions of phonon modes to total thermal expansion at different temperature are investigated detailed, in order to explore the underlying physical mechanisms of thermal expansion. • The linear thermal expansion coefficients (LTECs) of monolayer α-Se and TeSe 2 are investigated. • The contribution of each phonon mode to total LTECs at different temperature are studied. • It is found the LTECs are dominated by Grüneisen parameter γ at high temperature. • The weaker Te–Se bond results in much smaller LTEC at high temperature for α-TeSe 2 ." @default.
- W3017223460 created "2020-04-24" @default.
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- W3017223460 date "2020-07-01" @default.
- W3017223460 modified "2023-10-12" @default.
- W3017223460 title "Thermal expansion and vibrational properties of α-Se and α-TeSe2 based on first-principles calculations" @default.
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- W3017223460 doi "https://doi.org/10.1016/j.ssc.2020.113912" @default.
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