Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys

First-principles calculations on elastic, magnetoelastic, and phonon properties of Ni 2 FeGa magnetic shape memory alloys

“…Table 1 lists the fitted parameters of the EoS, including the equilibrium lattice parameter, a, the bulk modulus, B, and the pressure derivative, B . The predicted lattice constant of the austenite phase is 5.77 Å and is consistent with the experimental value of 5.76 Å [38] and other theoretical values 5.76 Å [17] and 5.77 Å. [23] The predicted bulk modulus, B, is 166.2 GPa, which also is in good agreement with other theoretical values of 165.1 GPa [17] and 164.7 GPa.…”

“…The predicted lattice constant of the austenite phase is 5.77 Å and is consistent with the experimental value of 5.76 Å [38] and other theoretical values 5.76 Å [17] and 5.77 Å. [23] The predicted bulk modulus, B, is 166.2 GPa, which also is in good agreement with other theoretical values of 165.1 GPa [17] and 164.7 GPa. [23] The total magnetic moment of the austenitic phase is 3.3 µ B /f.u., which is in good agreement with previously obtained theoretical value of 3.29 µ B /f.u.. [17] The stability of the austenite phase with respect to the tetragonal distortions is explored and presented in Fig.…”

“…Our calculated energy differ-ences are in agreement with the previously reported results of 10.5 [20] and 11 meV/atom, respectively. [17]…”

“…Theoretical investigations based on density functional theory prove to be a powerful tool; for instance, to predict the structural, elastic, electronic, and thermodynamic properties of materials such as NB 2 , [13] cubic-NbH 2 hydride, [14] sulfur-doped GaSe, [15] and CdSe 1−x Te x . [16] Several ab initio investigations have been carried out on the structural, electronic, elastic, and magnetic properties of stoichiometric [17][18][19] and off-stoichiometric [20,21] Ni 2 FeGa alloys in the austenite and martensite phases. Moreover, several theoretical studies aiming to understand the origin of the martensitic phase transformation have closely correlated the phonon anomaly in the austenite phase with Fermi surface nesting and electronphonon coupling.…”

Elastic, Optical, and Thermoelectric Properties of 2D Square Lattice and Hexagonal Zinc Chalcogenides under First‐Principles Calculations

“…[18][19][20][21][22][23][24] In quantum well devices, ZnSe is particularly suited for the production of blue light-emitting diodes, [25,26] whereas ZnTe compound is utilized in lots of technological applications, namely, photovoltaic devices, imaging systems, THz emitters, thin-film transistors, and detectors. [27] Graphene is among the most explored 2D materials because of its amazing electronic and physical properties. The lack of a bandgap, although, confines its application to nanoscale electronic devices.…”