A5089206485- Advanced Thermoelectric Materials and Devices
- Heusler alloys: electronic and magnetic properties
- 2D Materials and Applications
- Magnetic and transport properties of perovskites and related materials
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Multiferroics and related materials
- Microwave Dielectric Ceramics Synthesis
- Intermetallics and Advanced Alloy Properties
- Thermal Expansion and Ionic Conductivity
- Physics of Superconductivity and Magnetism
- Topological Materials and Phenomena
Condensed Matter Physics Research Center
2020-2023
Tribhuvan University
2020-2023
We investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc Ti; Z P, As, Sn, Sb) having an 18 valence electron count. Calculations were performed by means density functional theory Boltzmann transport equation with constant relaxation time approximation, validated NiTiSn. The chosen half-Heuslers found to be indirect bandgap semiconductors, lattice thermal conductivity was comparable state-of-the-art materials. estimated power factor for NiScP, NiScAs,...
Thermoelectric phenomena provides an alternative for power generation and refrigeration. Half-Heusler are excellent candidates use in thermoelectric devices.
On the basis of density functional theory and semi-classical Boltzmann theory, we have investigated structural, elastic, electronic, optical thermoelectric properties 18--valence electron count rhodium based half-Heusler alloys focusing on RhTiP, RhTiAs, RhTiSb, RhTiBi. The absence imaginary frequencies in phonon dispersion curve for these system verifies that they are structurally stable. RhTiP is ductile nature, while others brittle. found to be semiconducting with indirect band gaps...
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, Ti; Z P, As, Sn, Sb) having 18 valence electron. Calculations are performed by means density functional theory Boltzmann transport equation with constant relaxation time approximation, validated NiTiSn. The chosen half-Heuslers found to be an indirect band gap semiconductor, lattice thermal conductivity is comparable state-of-the-art materials. estimated power factor for NiScP, NiScAs,...
The electronic and thermoelectric properties of half-heusler compound NiTiSi has been studied using density functional theory Boltzmann transport within the constant relaxation time approximation. is found to be an indirect bandgap semiconductor with a band gap 0.747 eV. Seebeck coefficient greater than 200μV/K at 1000 K observed. calculations suggests that p-type doping can significantly improve maximum value 0.13 K.
In this work we have investigated electronic, magnetic and transport properties of rare-earth ternary compound BaTbO3 based on density functional theory using the generalized gradient approximation. This material is found to be ground state antiferromagnetic semiconducting in nature with direct energy gap 0.8 eV. The study under constant relaxation time approximation (τ=10-14) rigid band BoltzTraP code temperature range 300-1200 K large value power factor figure merit 124 µW cm-1K-2 0.78...
The electronic and optical properties of ordered double perovskites Ba 2 BiSbO 6 BaSrBiSbO have been studied using density functional theory within the generalized gradient approximation. structure calculation shows these materials to be semiconducting with an indirect band gap 1.68 eV for 1.67 spin-orbit coupling taking into account. With hybrid-functionals rises insulating domain both materials. In states near valence maximum conduction minimum, main contributions are from O−2p, Bi−6s,...