Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg₂Sn under pressure from first principles

Abstract

Using first-principles calculations based on density functional theory, the structural, electronic and thermodynamic properties of Mg2Sn in anti-fluorite structure under hydrostatic pressure are investigated. Our results for the equilibrium structural parameters are consistent with the previous experimental and theoretical data. The dependences of elastic constants, polycrystalline elastic moduli, Poisson's ratio and the anisotropy factor on pressure have been investigated. It is found that pressure has a significant effect on elastic properties due to variations in interatomic distances. In addition, the variations in density of states with applied pressure are determined to reveal the bonding characteristics. Finally, the dependences of bulk modulus and thermodynamic properties of Mg2Sn on pressure and temperature are investigated with the quasi-harmonic Debye model, and the results of thermodynamic properties are consistent with the experimental report.

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn2and SrZn2

“…It shows that the lattice parameters decrease monotonically first and then become gentler in response to an increase in pressure, which is similar to our previous study of MgZn 2 and Mg 2 Sn compounds with the applied pressure [10,27]. The phenomena can be attributed to the mutual repulsion of atoms, which leads to a difficulty of compression in crystal structure under pressure.…”

“…As shown in Table 3, we can find that the calculated value of MgZn 2 -type CaZn 2 and CeCu 2 -type SrZn 2 is the highest (0.63) and the lowest (0.41), respectively, indicating that MgZn 2 -type CaZn 2 and CeCu 2 -type SrZn 2 may be the most brittle and the most ductile, respectively. Additionally, the calculated G/B of CaZn 2 is close to that of Mg 2 Sn (0.63) [27] and higher than that of MgZn 2 (0.414) obtained in Ref. [10].…”

Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A=Ca, Sr and Ba) compounds from first principles calculations

“…Additionally, the Young's modulus E is usually used to provide a measure of stiffness of a solid, i.e., the larger the value of E is, the stiffer the material will be [41]. The Young's modulus (E x , E y and E z ) are the directional moduli in the three principal axes, i.e., [1 0 0], [0 1 0] and [0 0 1] directions, which can be obtained from the elastic compliance constants.…”

First principles study of Mg2X (X=Si, Ge, Sn, Pb): Elastic, optoelectronic and thermoelectric properties

“…In recent years, magnesium based Mg 2 X (X¼Si, Ge, Sn, Pb) compounds have attracted attention due to their potential applications in optoelectronic, luminescent, and thermoelectric devices [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. These compounds are also important owing to high thermal stability, low density, excellent compressibility, abundant availability, non-toxic nature, and low-cost [9].…”

“…Previously, the first-principle calculations based on the density functional theory (DFT) were performed to investigate the effect of hydrostatic pressure on the structural, electronic, and thermodynamic properties of Mg 2 Sn [4]. The full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) was used to study the electronic and optical properties of Mg 2 Si and Mg 2 Ge under hydrostatic pressure [2].…”