Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe₂ScM (M=P and As) semiconductors: A DFT-based first principles study

Abstract

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio [Formula: see text] are calculated by using the Voigt–Reuss–Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Perovskite-structure TlBO3 (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme

“…Likewise, Poisson's ratio v is an additional parameter to determine the ductile or brittle nature of solids. 90 The value should be more than 0.25 to be ductile and less to be brittle. As the value of v is more than 0.25, as shown in Table 3, it further confirms the result obtained from Pugh's ratio, suggesting that both TlCrO 3 and TlMnO 3 are ductile.…”

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

“…From Table II, one can say that the Os 2 TiAl, Os 2 ScAl, and Os 2 VAl compounds are mechanically stable because all these elastic constants are positive and meet the criterion of mechanical stability verify the relation in Eq. ( 3) [46][47][48][49], [34]. The value of C 44 was lower than the search result [34].…”

“…The bulk modulus is used to measure the hardness of materials to volume variation by the applied hydrostatic pressure [47,48], while the shear modulus G represents the resistance to plastic deformation and gives the behavior of a material under a uniform pressure [47][48][49]. For a cubic crystal the bulk modulus B, the Voight-Reuss-Hill averaged shear modulus G, Poisson's ratio v, and Young's modulus are expressed as follows [35,36,38,[46][47][48][52][53][54].…”

“…According to the Hill approximation [46,56] method, arithmetic mean of the Voigt and Reuss's shear moduli gives the elastic modulus expressed as following:…”

“…The results of the modulus of mass B obtained as a function of the elastic constants are of the same order as the results obtained by applying the Murnaghan equation [38], displaying that our estimated results of the elastic constants for Os 2 ScAl, Os 2 TiAl, and Os 2 VAl are exact and precise. The Young's modulus E and Poisson's ratio ν for a cubic structure are related to the modulus of compressibility B and shear G. Using the relation [36,[46][47][48],…”