Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca 2 Si, and CaSi 2 phases from first-principles calculations

Thermoelectric power factor enhancement of calcium-intercalated layered silicene by introducing metastable phase

“…With these settings, the lattice constants of 3R-and 6R-CaSi 2 were calculated to be a = 3.842 Å, c = 15.854 Å and a = 3.877 Å, c = 30.371 Å, respectively. These values were consistent with the previous calculations [34][35][36] and experimental result. 18) For the calculation of thermoelectric properties, the electronic structures were recomputed on dense kmesh of 480 × 480 × 120 and 480 × 480 × 60 for 3R-and 6R-CaSi 2 , respectively, by employing the Wannier interpolation technique implemented in the Wannier90 package.…”

Giant Enhancement of Seebeck Coefficient by Deformation of Silicene Buckled Structure in Calcium‐Intercalated Layered Silicene Film

“…With these settings, the lattice constants of 6R–CaSi 2 were calculated as a = 3.877 Å and c = 30.371 Å, which were consistent with the previous calculations as well as experimental results. [ 51,61–64 ] The Wyckoff positions of Ca and Si were 6c site and Ca was located at (0, 0, 0.0797) while one of the Si was located at (0, 0, 0.1825) and the other was located at (0, 0, 0.3464). To calculate transport properties, the ε lk was calculated on a dense k‐mesh of 480 × 480 × 60 by employing Wannier interpolation technique implemented in the Wannier90 package.…”

Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr)

“…After the unit cell is completely relaxed, all atoms are completely released to their equilibrium position, and the 'stressstrain' method is then used to calculate the elastic constants. The symmetry of the orthorhombic system [27] is very high and there are nine independent stiffness matrix elements. All calculations are completed under the condition of spin polarization (ISPIN = 2).…”

“…They are also used to calculate various modulus values of crystal structures, which provide a basis for understanding and predicting the mechanical properties of materials, such as wear resistance and brittleness [35,36]. The stress-strain method was used to calculate the nine independent elastic constants [27] of the various orthorhombic M 2 C carbides. Table 3 shows these are consistent with previously published values for the elastic constants of Fe 2 C [16][17][18].…”

“…Mechanical stability under the orthogonal crystal system [27] was determined from the data in table 3 according to the criteria in Supplementary Note 1. All these carbides meet the criteria for mechanical stability.…”