28 citations · 90 across the 9 of their papers we have counts for
10 papers
Ab initio study on photocatalytic properties of PtSSe-WXY Janus heterostructures
Shivprasad S. Shastri, Antonio Cammarata, Tomas Polcar
Semiconductor photocatalysis offers a sustainable route for converting solar energy into chemical energy, enabling the production of clean fuels and valuable chemical products. To…
Electric-field induced half-metallicity in a two-dimensional ferromagnetic Janus VSSe bilayer
Khushboo Dange, Shivprasad S. Shastri, Alok Shukla
Two-dimensional (2D) half-metals with intrinsic ferromagnetism hold great potential for applications in spintronics. In this study, we aim to expand the known space of such 2D ferr…
Possible realization of three-dimensional quantum spin liquid behavior in HoVO4
Dheeraj Ranaut, Shivprasad S. Shastri, Sudhir K. Pandey +1
The study of geometrically frustrated magnetic systems with unusual crystal field ground states offers a possibility of realizing the new aspects of physics of disordered systems.…
Studying the lifetime of charge and heat carriers due to intrinsic scattering mechanisms in FeVSb half-Heusler thermoelectric
Shivprasad S. Shastri, Sudhir K. Pandey
This work, presents a study of lifetime of carriers due to intrinsic scattering mechanisms electron-electron (EEI), electron-phonon (EPI) and phonon-phonon interactions (PPI…
First-principles electronic structure, phonon properties, lattice thermal conductivity and prediction of figure of merit of FeVSb half-Heusler
Shivprasad S. Shastri, Sudhir K. Pandey
In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using…
Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations
Shivprasad S. Shastri, Sudhir K. Pandey
In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN…
Two functionals approach in DFT for the prediction of thermoelectric properties of FeScX (X = P, As, Sb) full Heusler compounds
Shivprasad S. Shastri, Sudhir K. Pandey
In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe…
Effect of density functionals on the vibrational and thermodynamic properties of FeVAl and FeTiSn compounds
Shivprasad S. Shastri, Sudhir K. Pandey
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-t…
Theoretical Study of Thermopower Behavior of LaFeO Compound in High Temperature Region
Saurabh Singh, Shivprasad S. Shastri, Sudhir K. Pandey
The electronic structure and thermopower () behavior of LaFeO compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculati…
A comparative study of different exchange-correlation functionals in understanding structural, electronic and thermoelectric properties of FeVAl and FeTiSn compounds
Shivprasad S. Shastri, Sudhir K. Pandey
FeVAl and FeTiSn are full Heusler compounds with non-magnetic ground state. The two compouds are good thermoelectric materials. PBE and LDA(PW92) are the two most commo…