Abstract
In this study, the ab initio and experimental results for RCuGe ternary intermetallics were reported for R = Tb, Dy, Ho, Er. Our theoretical calculations of the electronic structure, employing local spin density approximation accounting for electron–electron correlations in the 4f shell of Tb, Dy, Ho, Er ions were carried in DFT+U method. The optical properties of the RCuGe ternary compounds were studied at a broad range of wavelengths. The spectral and electronic characteristics were obtained. The theoretical electron densities of states were taken to interpret the experimental energy dependencies of the experimental optical conductivity in the interband light–absorption region. From the band calculations, the 4f shell of the rare-earth ions was shown to provide the major contribution to the electronic structure, magnetic and optical properties of the RCuGe intermetallics. The accounting for electron–electron correlations in Tb, Dy, Ho, Er resulted in a good agreement between the calculated and experimental magnetic and optical characteristics.
Highlights
Ternary intermetallic compounds of the RTX series with R = rare-earth metal, T = d metal,X = p element, were studied intensively during the last years, see recent reviews [1,2,3,4]
AFM ordering in the intermetallics. This solution was found as a stable one during the self-consistent ordering in the intermetallics
Our LSDA+U calculations with the U-correction for the 4f states of R resulted in the magnetic moments, densities of states and theoretical optical conductivity
Summary
Large [11,12,13] magnitude and magnetoresistance, an antiferromagnetic to ferromagnetic order transition [14,15] and rich magnetic transition phase diagram [16,17,18] Very recently, another promising application of some RXT was revealed as intermetallic electrides [19,20]. For DyCuGe, HoCuGe, ErCuGe compounds, magnetic, magnetocaloric and magneto-transport measurements revealed the large MCE. We report theoretical ab initio and experimental studies of spectral characteristics of the RCuGe series for R as Tb, Dy, Ho, Er, including the electronic structure and optical characteristics, as well as magnetic moments of the ions. We demonstrate that the accounting for electron–electron correlations in the Tb–Er 4f shell in the theoretical calculations in necessary to obtain a good agreement with the experimental magnetic and optical characteristics
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