arXiv subjects

Shahid Sattar

Publications and source records attributed to Shahid Sattar.

12 recordsLinked to original sources

arXiv2026

Revealing quantum metric multipoles in magnetic topological insulator MnBi2Te4

Nonlinear electronic transport has emerged as a powerful probe of the quantum geometry in topological quantum materials, where the band topology and broken symmetries facilitate power law current voltage responses beyond Ohms law. While nonlinear transport of the second and third orders has been studied in several quantum materials, higher-order transport has so far mainly remained experimentally inaccessible, leaving more detailed features of the quantum geometry unexplored. Here, we observe higher order nonlinear electronic transport up to the seventh harmonic order in multilayer magnetic topological insulator MnBi2Te4. We find an even-odd behavior where the odd order nonlinear transport components dominate while the even-order ones are suppressed. Temperature and magnetic field dependent measurements show a strong correlation between the nonlinear transport and the magnetic phases of MnBi2Te4. Through scaling analysis and theoretical calculations, quantum metric multipoles and nonlinear Drude conductivities are identified as the microscopic origins of the nonlinear transport.

cond-mat.mes-hall↗

arXiv2026

Half-quantized anomalous Hall conductance in topological insulator/ferromagnet van der Waals heterostructures

The half-quantized anomalous Hall conductance (AHC) in topological materials is a condensed matter physics realization of the parity anomaly of (2+1) quantum field theory and an important challenge for both theoretical and experimental research. A possible realization of this phenomenon may be achieved by interfacing a two-dimensional (2D) ferromagnetic (FM) layer with one surface of a thin slab of a topological insulator (TI), which breaks the otherwise conserved time-reversal symmetry, leading to a gap opening in the Dirac-like energy spectrum of the TI surface states. The resulting heterostructure can support chiral currents where only one spin channel contributes to transport, producing a half-quantized Hall conductance ($e^2/2h$). In this work, using first-principles methods together with tight-binding models, we investigate the magnetization-induced gap, the properties of the sidewalls states, and Hall conductance in three different FI/TI van der Waals heterostructures that are relevant for ongoing experiments. We also discuss the factors that can hinder the realization of exact half-quantization in a realistic system and their implication for the quantum anomalous Hall effect and the topological magnetoelectric effect.

cond-mat.mes-hall↗

arXiv2026

Topological Magneto-Optical Switching in Even-Layered MnBi$_2$Te$_4$

MnBi$_2$Te$_4$ (MBT) thin films provide a unique material platform in which magnetism, topology, and magneto-optical (MO) response can be tuned through layer-thickness and relative spin alignments. In this work, using a low-energy coupled Dirac cone model together with Wannier-based tight-binding Hamiltonian derived from \textit{ab-initio} calculations, we investigate topological MO switching in even-layered MBT films. We argue that the relative spin alignment of the outermost septuple-layers (SL) mainly controls the total Chern number, optical conductibility, and consequently, the MO response. For a 6-SL MBT thin film, we found that reversing the outermost-SL alignments from antiparallel to parallel switches the system from axion insulating state with $C=0$ and vanishing Faraday rotation to a Chern insulating state with $C=1$ and a quantized MO response, irrespective of $PT$-symmetry and net magnetization. Increasing thickness reveals an additional regime: while 8-SL MBT hosts only $C=0$ and $1$ states, a 12-SL MBT film supports a higher Chern number phase with $C=2$ with a doubled low-frequency Faraday rotation. Our results provide a thickness-dependent route to multilevel MO switching and establish MO spectroscopy as a direct probe of surface magnetism and topological order in MBT thin films.

cond-mat.mes-hall↗

arXiv2026

Magneto-optical Response of 5-SL MnBi$_2$Te$_4$ in Spin-Flip States

Magneto-optical effects like Kerr and Faraday rotations provide a direct probe of topological order in thin films of the magnetic topological insulator MnBi$_2$Te$_4$ (MBT). Motivated by recent experimental studies of spin-flip/flop transitions in MBT thin films, we investigate the interplay between interlayer spin configurations, topological order, and magneto-optical response in five septuple-layer (5-SL) MBT using first-principles calculations and a simplified coupled-Dirac-cone model. Our results reveal that, despite possessing a non-zero out-of-plane magnetization, 5-SL MBT thin films can be either ${\cal C}=+1$ topological insulators or ${\cal C}=0$ topologically trivial insulators depending on the relative spin orientations of the top and bottom SLs. We evaluate the Faraday and Kerr rotation angles using tight-binding models derived from \textit{ab-initio} calculations and by comparing our results with those of a simplified coupled Dirac-cone model clarify the macroscopic mechanisms underlying the magneto-optical response of spin-flip states. These theoretical findings highlight the tunability of topological and magneto-optical properties in MBT thin films and provide microscopic insight into the emergence of complex topological order in layered antiferromagnetic materials.

cond-mat.mes-hall↗

arXiv2025

Surface Reconstructions in Thin-Films of Magnetic Topological Insulator MnBi$_2$Te$_4$

Understanding the nature of surface states and their exchange gaps in magnetic topological insulator MnBi$_2$Te$_4$ (MBT) thin films is crucial for achieving robust topological Chern and Axion insulating phases where the Quantum Anomalous Hall Effect and the Topological Magneto-electric Effect can be realized. Here, we focus on the rather unexplored issue of how surface reconstructions, which are likely to occur in experiments, influence these properties. Using first-principles calculations together with molecular dynamics simulations accelerated by machine learning force field, we demonstrate that interstitial-2H and peripheral-2H type atomic reconstructions are responsible for modifying the exchange gap and surface characteristics of MBT thin films, with important implications for the topological indices and the nature of quasi one-dimensional side-wall edge states dominating quantum transport. \textcolor{blue}{Specifically, the calculation of the energy landscape and barriers for the proposed surface reconstructions indicates that the interstitial-2H reconstruction is thermodynamically more stable than the peripheral-2H reconstruction. The latter case is also hypothesized as providing a plausible explanation for the Rashba surface states observed} in Angle-Resolved Photoemission Spectroscopy (ARPES) measurements. Our analysis provides a theoretical framework to elucidate the nature and effect of reconstructions in MBT thin films, with predictions for the experimental realization of different topological phases.

cond-mat.mtrl-sci↗

arXiv2024

Pentagonal nanowires from topological crystalline insulators: a platform for intrinsic core-shell nanowires and higher-order topology

We report on the experimental realization of Pb1-xSnxTe pentagonal nanowires (NWs) with [110] orientation using molecular beam epitaxy techniques. Using first-principles calculations, we investigate the structural stability in NWs of SnTe and PbTe in three different structural phases: cubic, pentagonal with [001] orientation and pentagonal with [110] orientation. Within a semiclassical approach, we show that the interplay between ionic and covalent bonds favors the formation of pentagonal NWs. Additionally, we find that this pentagonal structure is more likely to occur in tellurides than in selenides. The disclination and twin boundary cause the electronic states originating from the NW core region to generate a conducting band connecting the valence and conduction bands, creating a symmetry-enforced metallic phase. The metallic core band has opposite slopes in the cases of Sn and Te twin boundary, while the bands from the shell are insulating. We finally study the electronic and topological properties of pentagonal NWs unveiling their potential as a new platform for higher-order topology and fractional charge. These pentagonal NWs represent a unique case of intrinsic core-shell one-dimensional nanostructures with distinct structural, electronic and topological properties between the core and the shell region.

cond-mat.mtrl-sci↗

arXiv2022

Monolayer MnX and Janus XMnY (X, Y= S, Se, Te): A New Family of 2D Antiferromagnetic Semiconductors

We present first-principles results on the structural, electronic, and magnetic properties of a new family of two-dimensional antiferromagnetic (AFM) manganese chalcogenides, namely monolayer MnX and Janus XMnY (X, Y= S, Se, Te), among which monolayer MnSe was recently synthesized in experiments [\href{https://pubs.acs.org/doi/abs/10.1021/acsnano.1c05532}{ACS Nano 15 (8),13794 (2021)}]. By carrying out calculations of the phonon dispersion and \textit{ab-initio} molecular dynamics simulations, we first confirmed that these systems, characterized by an unconventional strongly coupled bilayer atomic structure (consisting of Mn atoms buckled to chalcogens forming top and bottom ferromagnetic (FM) planes with antiparallel spin orientation) are dynamically and thermally stable. The analysis of the the magnetic properties shows that these materials have robust AFM order, retaining a much lower energy than the FM state even for under strain. Our electronic structure calculations reveal that pristine MnX and their Janus counterparts are indirect-gap semiconductors, covering a wide energy range and displaying tunable band gaps by the application of biaxial tensile and compressive strain. Interestingly, owing to the absence of inversion and time-reversal symmetry, and the presence of an asymmetrical potential in the out-of-plane direction, Janus XMnY become spin-split gapped systems, presenting a rich physics yet to be explored. Our findings provide novel insights in this physics, and highlight the potential for these two-dimensional manganese chalcogenides in AFM spintronics.

cond-mat.mtrl-sci↗

arXiv2022

Giant Valley-Polarized Spin Splittings in Magnetized Janus Pt Dichalcogenides

We reveal giant proximity-induced magnetism and valley-polarization effects in Janus Pt dichalcogenides (such as SPtSe), when bound to the Europium oxide (EuO) substrate. Using first-principles simulations, it is surprisingly found that the charge redistribution, resulting from proximity with EuO, leads to the formation of two K and K$^{'}$valleys in the conduction bands. Each of these valleys displays its own spin polarization and a specific spin-texture dictated by broken inversion and time-reversal symmetries, and valley-exchange and Rashba splittings as large as hundreds of meV. This provides a platform for exploring novel spin-valley physics in low-dimensional semiconductors, with potential spin transport mechanisms such as spin-orbit torques much more resilient to disorder and temperature effects.

cond-mat.mes-hall↗

arXiv2021

Superior Gas Sensing Properties of $β$-In$_2$Se$_3$: A First-Principles Investigation

Using first-principles calculations, we report structural and electronic properties of CO, NO$_2$, and NO molecular adsorption on $β$-In$_2$Se$_3$ in comparison to a previous study on alpha-phase. Analysis and comparison of adsorption energies and extent of charge transfer indicates $β$-In$_2$Se$_3$ to be selective in detecting gas molecules. We found NO molecules acting as charge donor whereas CO and NO2 molecules as charge acceptors, respectively, experiencing physisorption in all cases. Owing to enhanced adsorption, faster desorption and improved selectivity of the gas molecules discussed in detail, we conclude $β$-In$_2$Se$_3$ to be a superior gas sensing material ideal for chemoresistive-type gas sensing applications.

physics.chem-ph↗

arXiv2020

Rashba Effect and Raman Spectra of Tl$_2$O/PtS$_2$ Heterostructure

The possibility to achieve charge-to-spin conversion via Rashba spin-orbit effects provide stimulating opportunities toward the development of nanoscale spintronics. Here we use first-principles calculations to study the electronic and spintronic properties of Tl$_2$O/PtS$_2$ heterostructure, for which we have confirmed the dynamical stability by its positive phonon frequencies. An unexpectedly high binding energy of -0.38 eV per unit cell depicts strong interlayer interactions between Tl$_2$O and PtS$_2$. Interestingly, we discover Rashba spin-splitting's (with large $α_R$ value) in the valence band of Tl$_2$O stemming from interfacial spin-orbit effects caused by PtS$_2$. The role of van der Waals binding on the orbital rearrangements has been studied using electron localization function and atomic orbital projections, which explains in detail the electronic dispersion near the Fermi level. Moreover, we explain the distinct band structure alignment in momentum space but separation in real space of Tl$_2$O/PtS$_2$ heterostructure. Since 2D Tl$_2$O still awaits experimental confirmation, we calculate, for the first time, the Raman spectra of pristine Tl$_2$O and the Tl$_2$O/PtS$_2$ heterostructure and discuss peak positions corresponding to vibrational modes of the atoms. These findings offer a promising avenue to explore spin physics for potential spintronics applications via 2D heterostructures.

cond-mat.mes-hall↗

arXiv2020

Tunable Electronic Properties and Large Rashba Splittings Found in Few-Layer Bi$_2$Se$_3$/PtSe$_2$ Van der Waals Heterostructures

We use first-principles calculations to show that van der Waals (vdW) heterostructures consisting of few-layer Bi$_2$Se$_3$ and PtSe$_2$ exhibit electronic and spintronics properties that can be tuned by varying the constituent layers. Type-II band alignment with layer-tunable band gaps and type-III band alignment with spin-splittings have been found. Most noticeably, we reveal the coexistence of Rashba-type spin-splittings (with large $α_{\rm R}$ parameters) in both the conduction and valence band stemming from few-layer Bi$_2$Se$_3$ and PtSe$_2$, respectively, which has been confirmed by spin-texture plots. We discuss the role of inversion symmetry breaking, changes in orbital hybridization and spin-orbit coupling in altering electronic dispersion near the Fermi level. Since low-temperature growth mechanisms are available for both materials, we believe that few-layer Bi$_2$Se$_3$/PtSe$_2$ vdW heterostructures are feasible to realize experimentally, offering great potential for electronic and spintronics applications.

cond-mat.mes-hall↗

arXiv2017

Proximity induced spin-valley polarization in silicene/germanene on F-doped WS$_2$

Silicene and germanene are key materials for the field of valleytronics. However, interaction with the substrate, which is necessary to support the electronically active medium, becomes a major obstacle. In the present work, we propose a substrate (F-doped WS$_2$) that avoids detrimental effects and at the same time induces the required valley polarization, so that no further steps are needed for this purpose. The behavior is explained by proximity effects on silicene/germanene, as demonstrated by first-principles calculations. Broken inversion symmetry due to the presence of WS$_2$ opens a substantial band gap in silicene/germanene. F doping of WS$_2$ results in spin polarization, which, in conjunction with proximity-enhanced spin orbit coupling, creates sizable spin-valley polarization.

cond-mat.mes-hall↗