Electronic structure of the sigma-phase in paramagnetic Fe-V alloys. Experimental and theoretical study

Abstract

The electronic structure of $\sigma$-phase Fe${}_{100-x}$V${}_x$ compounds with 33.3 $\le x\le 60.0$ was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities ${\rho }_A(0)$ and electric field gradients were determined at Fe nuclei, that occupy five nonequivalent lattice sites. The highest ${\rho }_A(0)$ values were found on sites A and D, and the lowest one on site B, the difference ranging between 0.162 and 0.174 $s$-like electrons per Fe atom for $x=33.3$ and $x=60$, respectively. The calculated quantities combined with experimentally determined site occupancies were successfully applied to analyze ${}^{57}$Fe Mössbauer spectra recorded on a series of 8 samples in a paramagnetic state.

4 pages, 4 figures, 15 references

References in corpus (4)

• Electronic structure and magnetism of Fe${}_{3-x}$V${}_x$X (X = Si, Ga and Al) alloys by the KKR-CPA method
• Magnetic ordering above room temperature in the sigma-phase of Fe66V34
• Vibrational properties of the one-component $\sigma$ phase
• Detection of sub-lattice magnetism in sigma-phase Fe-V compounds by zero-field NMR

Cited by in corpus (9)

• Sigma-phase in Fe-Cr and Fe-V alloy systems and its physical properties
• Site Occupancy and Lattice Parameters in Sigma-Phase Co-Cr alloys
• Discovery and characterization of magnetism in sigma-phase intermetallic Fe-Re compounds
• Magnetic properties of $\sigma$-FeCr alloy as calculated with the charge and spin self-consistent KKR(CPA) method
• Structural and electronic properties of the mu-phase Fe-Mo compounds
• Theoretical study of magnetic properties and hyperfine interactions in $\sigma$-FeV alloys
• Formation energy in σ-phase Fe-V alloys
• Anomalous lattice dynamics in a sigma-Fe60V40 alloy: Mossbauer spectroscopic study
• Mössbauer spectroscopic study of a sigma-Fe65.9V34.1 alloy: Curie and Debye temperatures