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- W2890814145 abstract "To explore the material properties, electronic structure calculations are very much useful andcan be obtained from the well known density functional theory(DFT) calculations. In the presentthesis, we have focussed on the Fermi surface calculations and try to link the same with other physicalproperties. In addition, we have also explored the pressure effect on properties of the system. For thepresent study, we have selected different types of compounds which are Ni-based Heusler compounds,Nb-based A-15 compounds, Sn-based binary compounds and few magnetic compounds(one Zr-basedHeusler compound and other Mn-based compounds).Electronic structure, mechanical, vibrational properties of Ni-based Heusler compounds, Ni2XAl(X=Ti, Zr, Hf, V, Nb, and Ta), Ni2NbGa and Ni2NbSn, are presented both at ambient and undercompression. Among the mentioned compounds, Ni2NbAl, Ni2NbGa and Ni2NbSn are experimentallyreported as superconductors at ambient and our calculated superconducting transition temperature(Tc) and electron-phonon coupling constant (λep) values are in good agreement with theexperiments. In addition, we have predicted superconducting nature in Ni2VAl with electron-phononcoupling constant (λep) around 0.68, which leads to superconducting transition temperature (Tc)around ∼4 K (by using coulomb pseudopotential μ∗ = 0.13), which is a relatively high transitiontemperature for Ni based Heusler alloys and are compared with other Ni2NbY (Y = Al, Ga and Sn)compounds. From the calculated Fermi surfaces, flat Fermi sheets are observed along X-" @default.
- W2890814145 created "2018-09-27" @default.
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- W2890814145 date "2018-01-01" @default.
- W2890814145 modified "2023-09-27" @default.
- W2890814145 title "Electronic structure and Fermi surface topology ofbinary and ternary compounds" @default.
- W2890814145 hasPublicationYear "2018" @default.
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