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Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within the Green function technique.
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann transport
Ni$_{50}$Mn$_{34}$In$_{16}$ undergoes a martensitic transformation around 250 K and exhibits a field induced reverse martensitic transformation and substantial magnetocaloric effects. We substitute small amounts Ga for In, which are isoelectronic, to
First-principles calculations are used in order to investigate phonon anomalies in non-magnetic and magnetic Heusler alloys. Phonon dispersions for several systems in their cubic L2$mathrm{_1}$ structure were obtained along the [110] direction. We co
Weyl fermions have recently been observed in several time-reversal-invariant semimetals and photonics materials with broken inversion symmetry. These systems are expected to have exotic transport properties such as the chiral anomaly. However, most d
The {em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor formation of