arXiv subjects

Sushant Kumar Behera

Publications and source records attributed to Sushant Kumar Behera.

11 recordsLinked to original sources

arXiv2026

Spin-orbit coupling and beyond in Chiral-Induced Spin Selectivity

Chiral-Induced Spin Selectivity (CISS) describes the emergence of spin-polarized electron transport in chiral systems without magnetic fields, a remarkable effect in light-element materials with weak intrinsic spin-orbit coupling (SOC). This mini-review analyzes the microscopic origins of CISS, highlighting how molecular chirality, local electric fields, and dynamic distortions enhance effective SOC and drive spin-dependent transport. We critically assess existing models in terms of their symmetry constraints, phenomenological assumptions, and compliance with Onsager reciprocity. Recent developments combining relativistic quantum mechanics and complete multipole representations reveal a direct link between chirality density and spin current pseudoscalars, suggesting a field-theoretic foundation for CISS. These insights could help position light-element chiral nanomaterials as tunable platforms for probing and engineering spin-selective phenomena at the nanoscale.

cond-mat.other↗

arXiv2025

Relativistic Dynamics and Electron Transport in Isolated Chiral Molecules

The Chirality-Induced Spin Selectivity (CISS) effect describes the ability of chiral molecules and crystals to transmit spin-polarized currents, a phenomenon first identified in 1999. Although this effect holds great promise for a broad spectrum of different applications in device physics and synthetic chemistry (including, e.g., spintronics, quantum computing, spin- and enantio-selective chemistry), its underlying mechanisms remain incompletely understood. The prevailing hypothesis attributes the CISS effect to enhanced spin-orbit coupling (SOC) within chiral molecules. However, the SOC magnitude required to align with experimental observations significantly exceeds the values derived from conventional atomic-scale calculations, particularly for systems composed of light atoms. In this work, we leverage the implementation of \texttt{fully relativistic density functional theory (DFT)} equations, as available in the \texttt{Dirac code}, to investigate how molecular chirality manifests itself in the chirality density of electronic states. We further explore how this responds to an applied external electric field. To assess spin-dependent transport, we employ the \texttt{Landauer-Imry-Büttiker} formalism, examining the dependence of spin transmission on the twist angle of the molecular structure that defines its geometrical chirality. While our findings qualitatively align with experimental trends, they point to the necessity of a more general treatment of SOC, \textit{e.g.}, including geometrical terms or through the dependence of advanced exchange-correlation functionals on the electronic spin-current density.

cond-mat.mes-hall↗

arXiv2021

Renormalization group analysis of weakly interacting van der Waals Fermi system

Weak-coupling phenomena of the two-dimensional Hubbard model is gaining momentum as a new interesting research field due to its extraordinarily rich behavior as a function of the carrier density and model parameters. Salmhofer [{\it Commun. Math. Phys}. \textbf{194}, 249 (1998);{\it Phys. Rev. Lett}. {\bf 87}, 187004 (2001)] developed a new renormalization-group method for interacting Fermi systems and Metzner [{\it Phys. Rev. B} {\bf 61}, 7364 (2000);{\it Phys. Rev. Lett}. {\bf 85}, 5162 (2000)] implemented this renormalization group analysis of the two-dimensional Hubbard model. In this work, we demonstrate the spin-wave dependent susceptibility behavior of model graphene-phosphorene van der Waals heterostructure in the framework of renormalization group approach. We implement signlet vertex response function for the weakly interacting van der Waals Fermi system with nearest-neighbor hopping amplitudes. This analytical approach is further correlated with {\it ab initio} simulation results and extended for spin-wave dependent susceptibility behavior with possible experimental protocols. We present the resulting compressibility and phase diagram in the vicinity of half-filling, and also results for the density dependence of the critical energy scale.

cond-mat.mes-hall↗

arXiv2021

Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor

The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is linked with the anion displacement parameter u, which in turn influences the bandgap of these systems. Semilocal exchange-correlation functionals which yield good structural properties of semiconductors and insulators often fail to predict reasonable u because of the underestimation of the bandgaps arising from the strong interplay between d electrons. In the present study, we show that the meta-generalized gradient approximation (meta-GGA) obtained from the cuspless hydrogen density (MGGAC) [Phys. Rev. B 100, 155140 (2019)] performs in an improved manner in apprehending the key features of the electronic properties of chalcopyrites, and its bandgaps are comparative to that obtained using state-of-art hybrid methods. Moreover, the present assessment also shows the importance of the Pauli kinetic energy enhancement factor, $α=(τ-τ^W)/τ^{unif}$ in describing the d electrons in chalcopyrites. The present study strongly suggests that the MGGAC functional within semilocal approximations can be a better and preferred choice to study the chalcopyrites and other solid-state systems due to its superior performance and significantly low computational cost.

cond-mat.mtrl-sci↗

arXiv2021

Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids

The Pauli kinetic energy enhancement factor $α=(τ-τ^W)/τ^{unif}$ is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange-correlation (XC) energy functionals, including the very successful strongly constrained and appropriately normed (SCAN) semilocal functional. Another meta-GGA functional, known as MGGAC [Phys. Rev. B 100, 155140 (2019)], is also proposed in recent time depending only on the $α$ ingredient and based on the generalization of the Becke-Roussel approach with the cuspless hydrogen exchange hole density. The MGGAC functional is proved to be a very useful and competitive meta-GGA semilocal functional for electronic structure properties of solids and molecules. Based on the successful implication of the ingredient $α$, which is also useful to construct the one-electron self-interaction free correlation energy functional, here we propose revised correlation energy for MGGAC exchange functional which is more accurate and robust, especially for the high and low-density limits of the uniform density scaling. The present XC functional, named as revised MGGAC (rMGGAC), shows an impressive improvement for the structural and energetic properties of solids compared to its previous version. Moreover, the assessment of the present constructed functional shows to be quite useful in solid-state physics in terms of addressing several current challenging solid-state problems.

cond-mat.mtrl-sci↗

arXiv2019

Proximity effects in Graphene and Ferromagnetic CrBr3 van der Waals Heterostructure

We report on first-principle calculations on magnetic proximity effect in a van der Waals heterostructure formed by a graphene monolayer induced by its interaction with a two-dimensional (2D) ferromagnet (chromium tribromide, CrBr3). We observe that the magnetic proximity effect arising from the spin-dependent interlayer coupling depends sensitively on the interlayer electronic configuration. The proximity effect results in spin polarization of graphene orbital by up to 63.6 %, together with a miniband splitting band gap of about 73.4 meV and 8% enhancement in magnetic moment (3.47$μ$B/cell) in heterostructure. The position of the Fermi level in the Dirac cone is shown to depend strongly on the graphene-CrBr3 interlayer separation of 3.77 Angstrom. Consequently, we also show that a perpendicular electric field can be used to control the miniband spin splitting and transmission spectrum. Also, the interfacial polarization effect due to the existence of two different constituents reinforces the conductivity via electrostatic screening in the heterolayer. These findings point toward potential nanoscale devices where the electric field driven magnetic proximity effect can lead to unique spin controllability and possible engineering of spin gating.

cond-mat.mes-hall↗

arXiv2019

Electronic structure and Magneto-transport in MoS$_2$/Phosphorene van der Waals heterostructure

The time-dependent spin current mediated spin transfer torque behaviour has been investigated via scattering formalism within density functional theory framework supported by Green's function. Quantum magnetotransport characteristics have been revealed in a model semiconducting MoS$_2$/phosphorene van der Waals heterostructure. The dynamics of spin current channelized heterolayer transport has been studied with rotational variation in magnetization angle. It is observed that the time-dependent spin transport torque remains invariant irrespective of magnetization angle direction. The polarized spin-current is persistent with the external magnetic field for potential applicability towards spintronics.

cond-mat.mes-hall↗

arXiv2019

Two Dimensional heterostructure and its application in efficient quantum energy storage

Portable miniaturized energy storage micro-supercapacitor has engrossed significant attention due to its power source and energy storage capacity, replacing batteries in ultra-small electronic devices. Fabrication with porous and 2D graphitic nanomaterials with high conductivity and surface area signify high performance of micro-supercapacitor. In order to satisfy the fast-growing energy demands for the next-generation, we report performance and design of a 2D heterostructure of EDLC (g-C$_3$N$_4$) & pseudocapacitive (FeNi$_3$) resulting low ionic diffusion path and prominent charge storage based on their synergic functionalities. This heterostructure system shows an enhanced quantum capacitance (38% enhancement) due to delocalized states near Fermi level. Having achieved the areal capacitance of 19.21 mFcm$^{-2}$, capacitive retention (94%), enhanced power density (17 fold) having ultrahigh energy density of 0.30 Wh.cm$^{-3}$ and stability of the material even without any obvious degradation after 1000 cycles, this smart heterostructure acts as a new platform for designing high-performance in-plane micro-supercapacitor.

physics.app-ph↗

arXiv2018

Surface modified mesoporous g-C3N4@FeNi3 as prompt and proficient magnetic adsorbent for crude oil recovery

Efficient oil adsorption and recovery is a generous universal importance for future energy demand and environmental protection. Adsorbents based on 2D flatland with engineered surfaces can overcome the limitations of conventional methods for selective oil adsorption. Here, we report magnetic hydrophobic/oleophilic graphitic C3N4 nanosheets that exhibit excellent oil sorption performance and rapid removal of adsorbed oil using an external magnet. Combining porous and nanosheets structure along with magnetic FeNi3 and fatty acid surface functionalization make the system an efficient adsorbent for adsorbing and separating crude oil from water. The graphitic sheets selectively adsorb crude oil with enhancement of thickness up to 9 folds and mass by 4.5 times than the pristine nanocomposite system. The smart adsorption property of g-C3N4@FeNi3 has been realized through comprehensive adsorption kinetics and inclusive isotherm studies. The nanocomposite can be further recycled and reused in an eco-friendly manner for oil adsorption and recovery.

physics.app-ph↗

arXiv2018

PAW mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications

The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to describe the electron-phonon interaction in two-dimensional (2D) black phosphorous monolayer using generalized density functional perturbation theory (DFPT) with Boltzmann transport theory (BTE). Subsequently, linear response phonon dynamic behaviour in terms of conductivities, seebeck coefficients and transport properties are focused for its thermoelectric application. The analysis reveals the crystal orientation dependence via structural anisotropy and the density of states of the monolayer structure. Momentum dependent phonon population dynamics along with the phonon linewidth are efficient in terms of reciprocal space electronic states. The optimized values of thermal conductivities of electrons and Seebeck coefficients act as driving force to modulate thermoelectric effects. Figure of merit is calculated to be 0.074 at 300 K and 0.152 at 500 K of the MLBP system as a function of the power factor. The value of lattice thermal conductivity is 37.15 W/mK at room temperature and follows the inverse dependency with temperature. With the anticipated superior performance, profound thermoelectric applications can be achieved particularly in the monolayer black phosphorous system.

cond-mat.mtrl-sci↗

arXiv2018

Non collinear Magnetism and Phonon Dispersion Relation in Vacancy Induced Phosphorene Monolayer

We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. Phosphorene monolayer is a semiconducting system with a dimensional dependent variable range of band gap. Vacancy has been done to study the geometry and physical behavior of the monolayer system. Pristine, vacancy induced monolayer and vacancy induced doped monolayer are included in the calculation. Dopant concentration has been well checked via optimization algorithm to maintain the dilute magnetic semiconducting behavior of the monolayer system. Density of states and partial density of state indicates the contribution of individual orbitals in the system. Band closing nature in observed in vacancy and doped vacancy states indicating closed dense states and metallic behavior of the perturbed phases. Both antiferromagnetic and ferromagnetic ordering is included in our calculation to get a charm of both ordering in the physical properties of the system. Landau energy level distribution is mapped via Fermi surface with linear dispersion relation in terms of phonon vibrational density of states and linear dispersion relations. The results of linear phonon density of states corroborating with electronic density of states.

cond-mat.mtrl-sci↗