2020
DOI: 10.1088/2053-1591/aba3e1
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Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si

Abstract: The well-formedness, thermodynamic properties and mechanical properties of Mg2Si bulk and Mg2Si (1 0 0), (1 1 0) and (1 1 1) surfaces were calculated by using first-principles based on density functional theory (DFT). Some accurate and efficient parameters were programed by computing massively and repeatedly. The accurate and efficient parameters used in Mg2Si bulk is Energy cutoff (500 eV), k-point (5 × 5 × 5) and exchange-correlation interaction (PBEsol). The relaxation of surficial atoms shows that the rule… Show more

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Cited by 4 publications
(3 citation statements)
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“…For the sake of comparison, the surface energy of Mg 2 Si(110) was also calculated and it turned out to be higher than the surface energy of Mg 2 Si(111) (see Table 1), which is consistent with the results in ref. 18 and 19. Hence, we do not further investigate Mg 2 Si thin films other than the cubic Mg 2 Si(111).…”
Section: Structural Features and Stability Of Mg2si And Ca2si Thin Filmsmentioning
confidence: 99%
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“…For the sake of comparison, the surface energy of Mg 2 Si(110) was also calculated and it turned out to be higher than the surface energy of Mg 2 Si(111) (see Table 1), which is consistent with the results in ref. 18 and 19. Hence, we do not further investigate Mg 2 Si thin films other than the cubic Mg 2 Si(111).…”
Section: Structural Features and Stability Of Mg2si And Ca2si Thin Filmsmentioning
confidence: 99%
“…14 After that it was possible to grow thicker (50-400 nm) epitaxial Ca 2 Si(100) and Ca 2 Si(010) films by the molecular beam epitaxy method. 14 The up-to-date reported results of first-principles investigations of Mg 2 Si surfaces (in particular (100), ( 110) and (111) ones) [15][16][17][18][19] suggest that the Mg-terminated Mg 2 Si(111) surface possesses the smallest surface energy. 18,19 For the orthorhombic Ca 2 Si thin films there is only one study 20 where the surface energy and the appearance of surface states have been discussed for the (100), ( 010) and (001) slabs.…”
Section: Introductionmentioning
confidence: 99%
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