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Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and beta-hcp (inverse Li2O2-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to beta-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to beta-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method. (C) 2020 Elsevier B.V. All rights reserved.
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