Atomistic simulation of MgS polymorphs

Fu, Heng Zhi; Liu, WenFang; Gao, Tao

doi:10.1002/pssb.200945138

Cited by 6 publications

(4 citation statements)

References 35 publications

(47 reference statements)

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“…The shape of the calculated Cv curve seems to be typical for III-V previous results. [40][41][42]62] This trend supports our predictive results. Figure 9 shows the variations of entropy with temperature for MgS, MgSe, and MgTe.…”

Section: Thermodynamic Propertiessupporting

confidence: 80%

“…Other theoretical calculation Experiments MgS a/ Å 5.65 5.615 [17] , 5.584 [22] , 5.46 [23] , 5.721 [28] , 5.618 [28] , 5.649 [30] , 5.619 [50] 5.612 [30] , 5.622 [39] , 5.668 [42] , 5.68 [47] , 5.68 [48] ,…”

Section: This Workunclassified

“…61 [39] , 56.22 [42] , 53.84 [47] , 63 [48] , 60 [51] , 67 [51] , 69 [51] B ′ 0 /GPa 3.98 3.7 [22] , 3.75 [23] , 3.892 [28] , 4.489 [28] , 4.06 [30] , 4.02 [39] , 3.216 [42] , 3.63 [47] , 3.74 [48] MgSe a/ Å 5.88 5.70 [23] , 5.89 [28] , 5.88 [30] , 5.92 [31] , 5.893 [39] 5.89 [7] B 0 /GPa 50 564.75 [23] , 48 [28] , 50 [30] , 49 [31] , 51 [39] B ′ 0 /GPa 3.85 3.87 [23] , 4.27 [28] , 4.02 [30] , 3.75 [31] , 4.01 [39] MgTe a/ Å 6.403 6.364 [20] , 6.4454 [24] , 6.38 [38] , 6.406 [44] , 6.52 [43] 6.420 [45] , 6.36 [46] B 0 38.0 38.0 [24] , 39.0 [38] , 38.7 [44] , 33.8 [43] B ′ 0 4.01 3.79 [15] , 3.9 6 [24] , 4.19 [38] , 4.31 [43] 3.…”

Section: This Workunclassified

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Lattice Dynamics Study of Magnesium Chalcogenides

Zhang¹,

Li²,

Shi³

2012

Commun. Theor. Phys.

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First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende (B3) structure magnesium chalcogenides: MgS, MgSe and MgTe. The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations. We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the entropy, heat capacity, internal energy, and free energy are also successfully obtained.

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Section: Thermodynamic Propertiessupporting

confidence: 80%

Section: This Workunclassified

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Lattice Dynamics Study of Magnesium Chalcogenides

Zhang¹,

Li²,

Shi³

2012

Commun. Theor. Phys.

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“…The thermodynamic properties of YSb in both B1 and B2 phases are obtained using the quasi-harmonic Debye model [17], with which we have successfully studied ZrC [20], NiAl [21], TiAl [22], PtN 2 [23], ZrB 2 [24], MgTe [25], MgSe [26], and MgS [27] alloys. Using the equality of Gibbs free energy, the phase transition pressures P t of YSb (B1 to B2) are obtained as 30, 28.9, and 27.9 GPa at 500, 1000, and 1500 K, respectively, when we considered the temperature effect.…”

Section: Structural Propertiesmentioning

confidence: 99%

The first-order structural phase transition of YSb

Fu¹,

Liu²,

Gao³

2010

Can. J. Phys.

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The high-pressure induced phase transition of YSb has been studied using the density functional theory method within the generalized gradient approximation. It was found that the first-order structural phase transition began to occur at 30.8 GPa, agreeing well with available experiments and theoretical calculations. In this phase transition, we do not find changes in the heat capacity and thermal expansion coefficients at lower and higher temperature, but the transition pressures decrease with temperature. The bulk modulus and Debye temperature decrease with increasing temperature, while they increase with increasing pressure. Also, the density of states and band structure of these two compounds with B1 and B2 structures have been presented and analyzed.PACS Nos: 64.70.Kb, 51.30.+I, 71.20._b Résumé : Nous avons étudié la transition de phase induite par haute pression dans le YSb, en utilisant la méthode de la fonctionnelle de densité dans le cadre de l'approximation du gradient généralisé. Nous trouvons que la transition de phase structurelle du premier ordre débute à 30.8 GPa, en accord avec les données expérimentales et théoriques disponibles. Dans cette transition de phase, nous n'observons pas de changement dans la capacité calorifique ni dans le coefficient d'expansion à basse et haute température, mais la pression de transition décroît avec la température. Le module d'élasticité et la température de Debye diminuent lorsque la température augmente, mais augmentent avec la pression. De plus, nous présentons et analysons la densité d'états et la structure de bande pour ces deux composés avec structure B1 et B2.[Traduit par la Rédaction]

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MgS: Thermal Expansion

Strauch

2017

Semiconductors

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Atomistic simulation of MgS polymorphs

Cited by 6 publications

References 35 publications

Lattice Dynamics Study of Magnesium Chalcogenides

Lattice Dynamics Study of Magnesium Chalcogenides

The first-order structural phase transition of YSb

MgS: Thermal Expansion

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