59 citations · 828 across the 79 of their papers we have counts for
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Lattice dynamics related properties of Nickel: A comparative DFT and DFT+U study
Shivani Bhardwaj, Sudhir K. Pandey
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes…
Investigating the effect of electronic correlation on transport properties and phononic states of Vanadium
Prakash Pandey, Vivek Pandey, Sudhir K. Pandey
In the present work, we have tried to investigate the importance of electronic correlation on transport properties and phononic states of Vanadium (V). The temperature-dependent el…
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.…
Enhanced Pauli spin response, failure of Stoner \& spin fluctuation models, and presence of 6 plasmonic excitations in Ni metal
Shivani Bhardwaj, Antik Sihi, Sudhir K. Pandey
We revisit the electronic structure of Ni, using the density functional theory (DFT) and dynamical mean-field theory (DMFT) for the theoretical description of its electronic struct…
Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain
Antik Sihi, Sudhir K. Pandey
Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline…
TRACK: A python code for calculating the transport properties of correlated electron systems using Kubo formalism
Antik Sihi, Sudhir K. Pandey
Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here,…
First-priniciple based study of transport properties of non-trivial topological fermions of CoSi
Paromita Dutta, Sudhir K. Pandey
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported…
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…
Exploring the suitable theoretical approach for understanding the electronic and magnetic properties of -Iron
Antik Sihi, Sudhir K. Pandey
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+, , DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for d…
Coexistance of non-Fermi liquid behavior and bi-quadratic exchange coupling in La-substituted CeGe: Non-linear susceptibility and DFT + DMFT study
Karan Singh, Antik Sihi, Sudhir K. Pandey +1
Studies connected with the investigations of non-Fermi liquid (NFL) systems continue to attract interest in condensed matter physics community. Understanding the anomalous physical…
Electronic correlations effect on nontrivial topological fermions in CoSi
Paromita Dutta, Sudhir K. Pandey
The present study has been carried out to understand the effect of electronic correlations on the recently found fermions in CoSi. For which the spectral functions of bulk and (001…
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…
Investigating the effect of temperature dependent many-body interactions on bulk electronic structures and the robust nature of (001) surface states of SnTe
Antik Sihi, Sudhir K. Pandey
Recently, SnTe has gained attention due to its non-trivial topological nature and eco-friendly thermoelectric applications. We report a detailed temperature dependent electronic st…
Achieving high figure-of-merit in Nb-doped NaCoO compound at high temperature region
Arzena Khatun, Shamim Sk, Jayashree Pati +2
We report the thermoelectric (TE) properties of NaCoNbO in the temperature range K, as a potential candidate for p-type thermoelectric m…
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…
A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods
Antik Sihi, Sudhir K. Pandey
We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+, , and DFT+DMFT methods. The calculated values of , and by cRPA…
Understanding the temperature and pressure dependent electronic properties of FeSi: DFT+DMFT study
Paromita Dutta, Sudhir K. Pandey
Electronic structures of FeSi and FeSi under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respecti…
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…
Investigating the electronic structure of MSi (M = Cr, Mn, Fe Co) and calculating $\textit{$U_{eff}$}$ by using cDFT
Paromita Dutta, Sudhir K. Pandey
We have investigated electronic energy band structures and partial density of states of intermetallic compounds CrSi, MnSi, FeSi and CoSi, by using density function…
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…
Studying the occupied and unoccupied electronic structure of LaCoO by using DFT+embedded DMFT method with the calculated value of
Paromita Dutta, Sohan Lal, Sudhir K. Pandey
In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO compound using DFT, DFT+ and DFT+embedded DMFT methods. The…
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…
Studying the effect of different exchange correlation functionals on the structural and electronic properties of a half-Heusler NaAuS compound
Antik Sihi, Sohan Lal, Sudhir K. Pandey
Theoretically, NaAuS is predicted as topological insulator, while no detail electronic structure study has been done for this compound. Here, we report the structural and electroni…