We here study electronic structure and magnetic properties of disordered bcc Co x Fe 1−x , Cr x Fe 1−x and Mn x Fe 1−x alloys in their ferromagnetic phases using Augmented Space Recursion (ASR) technique coupled with tight-binding linearized muffin tin orbital (TB-LMTO) method. We calculate the densities of states, magnetic moments and Curie temperatures of these alloys to show the variation upon alloying Fe with the other neighbouring 3-d transition metals using arguments based on charge transfer, exchange splitting and hybridization effects.
We report results from a fast, efficient and first-principles full-potential N th -order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density approximation exchange-correlation potential. We show that more complete and compact basis set is critical in improving the electronic and structural properties. We exemplify the self-consistent (non-relativistic) FP-NMTO calculations on group IV and III-V semiconductors. Notably, predicted bandgap, lattice constant, and bulk modulus are in good agreement with experiments (e.g., for Ge we find 0.86 eV, 5.57Å, 75 GPa vs. measured: 0.74 eV, 5.66Å, 77.2 GPa). We also showcase its application to the electronic properties of 2-dimensional h−BN and h−SiC, again finding good agreement with experiments. arXiv:1807.07606v3 [cond-mat.mtrl-sci]
Abstract. We here study electronic structure and magnetic properties of disordered CoPd and CoPt alloys using Augmented Space Recursion technique coupled with the tight-binding linearized muffin tin orbital (TB-LMTO) method. Effect of short range ordering present in disordered phase of alloys on electronic and magnetic properties has been discussed. We present results for magnetic moments, Curie temperatures and electronic band energies with varying degrees of short range order for different concentrations of Co and try to understand and compare the magnetic properties and ordering phenomena in these systems.
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