Electronic structure and Fermi surface topology of binary and ternary compounds

Reddy, P V S and V, Kanchana (2018) Electronic structure and Fermi surface topology of binary and ternary compounds. PhD thesis, Indian Institute of Technology Hyderabad.

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To explore the material properties, electronic structure calculations are very much useful and can be obtained from the well known density functional theory(DFT) calculations. In the present thesis, we have focussed on the Fermi surface calculations and try to link the same with other physical properties. In addition, we have also explored the pressure effect on properties of the system. For the present 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-based Heusler 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 under compression. Among the mentioned compounds, Ni2NbAl, Ni2NbGa and Ni2NbSn are experimentally reported as superconductors at ambient and our calculated superconducting transition temperature (Tc) and electron-phonon coupling constant (λep) values are in good agreement with the experiments. In addition, we have predicted superconducting nature in Ni2VAl with electron-phonon coupling 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 transition temperature 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-

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IITH Creators:
IITH CreatorsORCiD
Item Type: Thesis (PhD)
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 22 Jun 2018 04:13
Last Modified: 22 Jun 2018 04:13
URI: http://raiith.iith.ac.in/id/eprint/4063
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