Predictions on structural, electronic, magnetic and thermal properties of new Heusler alloys Cr\(_{{{2}}}\)NbSi\(_{{1-x}}\)Ge\(_{{x }}\) from first-principles calculations


In this study, by using full-potential linearised augmented plane wave (FP-LAPW) method with the generalised gradient approximation (GGA) based on density functional theory (DFT), the structural, electronic, elastic and magnetic properties of the Heusler alloys Cr\(_{\mathrm {2}}\)NbSi\(_{{1-x}}\)Ge\(_{x}\) have been evaluated. The AlCu\(_{\mathrm {2}}\)Mnl-type structure is more stable than the CuHg\(_{\mathrm {2}}\)Ti-type structure at equilibrium volume for the compounds. The ground-state properties of our alloys including the lattice parameter and bulk modulus were calculated. In view of Poisson’s and Pugh’s ratio, the ductility and brittleness of Cr\(_{\mathrm {2}}\)NbSi\(_{{1-x}}\)Ge\(_{x}\) has been analysed. The mechanical stability is maintained throughout the pressure range with high value of Debye temperature. The electronic band structures and density of states of our compounds show a half metallic character with total magnetic moments, −3.00 \({\mu }_{\mathrm {B}}\) per formula unit with indirect band gap, \(E_\mathrm{g}\) \(=\) 0.152 eV and 0.262 eV for Cr\(_{\mathrm {2}}\)NbSi and Cr\(_{\mathrm {2}}\)NbGe respectively. Furthermore, we have analysed the thermal properties by the quasi-harmonic Debye model. Through the obtained results, we can say that these compounds can be strong candidates for future spintronic applications.

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Asfour, I. Predictions on structural, electronic, magnetic and thermal properties of new Heusler alloys Cr\(_{{{2}}}\)NbSi\(_{{1-x}}\)Ge\(_{{x }}\) from first-principles calculations. Pramana - J Phys 94, 161 (2020).

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  • Density functional theory investigations
  • quaternary Heusler alloys
  • electronic structure
  • gap
  • magnetic properties


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