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The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed for ferromagnetic, ferrimagnetic, and antiferromagnetic phases. Comparisons between SCAN and generalized gradient approximation (GGA) are discussed. We find that SCAN yields smaller lattice parameters and higher magnetic moments compared to the GGA corresponding values for both austenite and martensite phases. Furthermore, in the case of ferromagnetic and non-magnetic Heusler compounds, GGA and SCAN display similar trends in the total energy as a function of lattice constant and tetragonal ratio. However, for some ferrimagnetic Mn-rich Heusler compounds, different magnetic ground states are found within GGA and SCAN.
Most of the commercially important alloys are multicomponent, producing multiphase microstructures as a result of processing. When the coexisting phases are elastically coherent, the elastic interactions between these phases play a major role in the
We have performed systematic density functional calculations and evaluated thermoelectric properties, See- beck coefficient and anomalous Nernst coefficient of half-Heusler comounds CoMSb(M=Sc, Ti, V, Cr, and Mn). The carrier concentration dependence
In the present work, ternary Special Quasirandom Structures (SQSs) for a fcc solid solution phase are generated at different compositions, $x_A=x_B=x_C=tfrac{1}{3}$ and $x_A=tfrac{1}{2}$, $x_B=x_C=tfrac{1}{4}$, whose correlation functions are satisfa
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could have cert
Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type antiferromagnetic