First-principle band calculations of ordered 3d and 4d transition-metal alloys Fe(Rh,Pd) with the CsCl and CuAu-I type structures are carried out by a linear muffin-tin orbital method within an atomic sphere approximation, where Rh and Pd atoms are treated as virtual 4d-atoms with the atomic number averaged over the concentration. A generalized gradient correction for exchange-correlation potential is taken into account. Total energies for paramagnetic, ferromagnetic and three kinds of antiferromagnetic states are estimated as a function of lattice constants, a and c. Observed lattice constants and spin structures for the present alloys are well described by the present calculations.
The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C 6 N 6 ) with embedded Mn atom (Mn-C 6 N 6 ) is investigated under the influence of external environment using density functional theory. Our results show that Mn-C 6 N 6 system is structurally and mechanically stable. The binding energy of Mn embedded in C 6 N 6 sheet can be modulated under the influence of symmetric deformation and perpendicular electric field respectively. The semiconducting property of pure C 6 N 6 sheet is maintained upon embedment of Mn atom in the porous site. It is also found that small increment in bi-axial tensile strain enhances the band gap (from 0.630 eV at zero strain to 0.802 eV at 5% strain) while the magnetic moment of the embedded Mn atom is preserved. The electronic and magnetic properties of the Mn-C 6 N 6 systems are maintained up to 10 V/nm in electric field strength. We also explore the geometries, electronic and magnetic properties of Mn-C 6 N 6 with adsorbed atoms and molecules. The Mn-C 6 N 6 with adsorbed O atom and O 2 molecule systems shows half-metallic character whereas the remaining systems preserve their semiconducting property. The total magnetic moment 1 arXiv:1703.06466v1 [cond-mat.mtrl-sci] per unit cell in most of the systems is found to reduce as compared to that of the Mn-C 6 N 6 sheet. The reduction in magnetic moment can be related to the strong interactions among the Mn atom and the surrounding atoms which lead to the formation of low-spin configurations. Overall, our results indicate that the Mn-C 6 N 6 systems with and without adsorbed atoms and molecules can serve as potential candidates for future spintronics and catalysis applications.2
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