Internal exchange interaction of Tb+3 ions and influence of Si substitution on structural, electronic, magnetic and optical properties of YNi4Si -type TbNi5−xSix (x = 0, 1, 2) compounds

We investigated the effect of Si substitution on structural, electronic and optical properties of [Formula: see text]-type [Formula: see text] alloys. The optimized lattice constants and internal cell parameters are in agreement with the available data. We found that the valence band is mainly dominated by Ni-3d states in the energy range 0–4 eV below the [Formula: see text], whereas conduction band is contributed by spin-down Ho-[Formula: see text] states and lies about 2 eV above the [Formula: see text]. Substitution of Si atoms for Ni decreases the total magnetic moment from 6.308 [Formula: see text]/f.u. [Formula: see text] to 4.052 [Formula: see text]/f.u. [Formula: see text], whereas magnetic moments on [Formula: see text]-ions increase from 3.92 [Formula: see text]/atom [Formula: see text] to 4 [Formula: see text]/atom [Formula: see text]. On the other hand, induced moment on Ni[Formula: see text]-ions decrease rapidly to a negligibly small value. By the use of charge density estimates, we found that Ho-5d, Ni-3d and Si-3p orbitals are mainly involved in bonding and there is a weak hybridization between Ni-3d and Si-3p orbitals which varies with substitution of Si for Ni. Furthermore, the complex role played by Ho-[Formula: see text] electrons is also investigated, they are found to be partly involved in metallic bondings as well as in the intra-atomic charge transfer from [Formula: see text] to [Formula: see text] states in [Formula: see text]-ions. The calculated interband optical conductivity spectra reproduce the main features of experimental spectra well and also reveal their metallic nature.

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Internal exchange interaction of Tb⁺³ ions and influence of Si substitution on structural, electronic, magnetic and optical properties of YNi₄Si -type TbNi_5−xSi_x (x = 0, 1, 2) compounds

Cited by 2 publications

References 39 publications

Investigation on electrical transport and dielectric relaxation mechanism in TbCrO3 perovskite orthochromite

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Electronic and optical properties of HoNi₅ and HoNi₄Si: An LSDA + U study

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Internal exchange interaction of Tb+3 ions and influence of Si substitution on structural, electronic, magnetic and optical properties of YNi4Si -type TbNi5−xSix (x = 0, 1, 2) compounds

Cited by 2 publications

References 39 publications

Investigation on electrical transport and dielectric relaxation mechanism in TbCrO3 perovskite orthochromite

Investigation on electrical transport and dielectric relaxation mechanism in TbCrO3 perovskite orthochromite

Electronic and optical properties of HoNi5 and HoNi4Si: An LSDA + U study

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Internal exchange interaction of Tb⁺³ ions and influence of Si substitution on structural, electronic, magnetic and optical properties of YNi₄Si -type TbNi_5−xSi_x (x = 0, 1, 2) compounds

Electronic and optical properties of HoNi₅ and HoNi₄Si: An LSDA + U study