arXiv subjects

Mukul Kabir

Publications and source records attributed to Mukul Kabir.

At least 19 recordsLinked to original sources

arXiv2026

All-Electric Topological Phase Transitions in Proximity-Coupled Bilayer MnBi2Te4 Heterostructures

The intrinsic magnetic topological insulator MnBi2Te4, in the two-dimensional limit, hosts thickness dependent axion and quantum anomalous Hal (QAH) insulating states governed by antiferromagnetic interlayer coupling. However, controlled interconversion between these phases typically requires extreme external magnetic fields exceeding 9 T, limiting practical tunability. Using complementary first-principles calculations and effective Hamiltonian modeling, we demonstrate a field-free, reversible mechanism to engineer topological phase transitions by exploiting magnetic proximity at the interfaces with a ferromagnetic insulator. Gate-tunable magnetic anisotropy within the ferromagnetic insulator dynamically modulates the proximity-induced exchange bias, enabling all-electric switching of interlayer coupling and band topology in ultrathin MnBi2Te4. Crucially, long-range Heisenberg Monte Carlo simulations reveal that the magnetic ordering temperature of the encapculated MnBi2Te4 film is dramatically elevated. By eliminating the high-field requirement and simultaneously improving thermal stability, this gate-tunable paradigm solves a critical bottleneck in topological physics and offers a viable route toward scalable, high-temperature topological electronics.

cond-mat.str-el↗

arXiv2026

Gate-tunable giant anomalous Hall effect in magnetic topological insulator bilayer

In the two-dimensional limit, the intrinsic magnetic topological insulator MnBi2Te4 provides a compelling platform for exploring thickness-dependent quantum states and their evolution under external perturbations. Using first-principles calculations and classical Heisenberg Monte Carlo simulations, we demonstrate that electrostatic gating and surface chemical functionalization can drive a systematic crossover from the topological to the conventional anomalous Hall regime. This transition is governed by the simultaneous shift of the Fermi level away from the topological gap and a reversal of interlayer coupling from antiferromagnetic to ferromagnetic order. Results reveal that hole doping drives the Fermi level into the valence bands, inducing an exceptionally high anomalous Hall conductivity of 1127 S/cm arising from Berry curvature hot spots. In contrast, surface chemical doping drives a topological state where intrinsic $\sigma_{xy}$ is reduced from $e^2/h$ to $\sim 0.86\ e^2/h$ by the spectral coexistance of chiral edge mode with metallic bulk states of the two-dimensional film. Furthermore, we show that both tuning routes significantly enhance in-plane exchange interactions, leading to a substantial increase in the magnetic ordering temperature relative to the pristine bilayer. These results establish a versatile framework for the simultaneous engineering of topological, magnetic, and transport properties in ultrathin MnBi2Te4, offering direct implications for the development of reconfigurable quantum devices.

cond-mat.str-el↗

arXiv2026

High-temperature ferromagnetism and antiferromagnetism in monolayer \ce{CrTe2}: Roles of strong spin-lattice coupling and charge doping

The interplay of structural, electronic, and magnetic degrees of freedom governs phase stability and critical temperatures in two-dimensional magnets. Controlling this coupling is essential for advancing fundamental understanding and spintronic applications. Combining first-principles calculations with Heisenberg Monte Carlo simulations, we reveal a rich magnetic phase diagram governed by the interplay of lattice strain and carrier density. These results provide a unified framework that reconciles diverse experimental reports on epitaxial layers and predicts a novel double-stripe antiferromagnetic phase, further stabilized by electron doping. Moreover, structural and electronic perturbations enable room-temperature ferromagnetism and antiferromagnetism. This magnetic evolution arises from competing, highly tunable direct and ligand-mediated exchange interactions in the presence of Ruderman-Kittel-Kasuya-Yosida coupling. By disentangling their individual contributions, we elucidate the underlying microscopic mechanisms, which transcends the conventional conduction electron picture. Finally, we quantify the colossal magnetoelastic response and identify zone-folded Raman modes that serve as unique experimental fingerprints for phase identification. Together, these results establish \ce{CrTe2} as a versatile platform for two-dimensional spintronics, where magnetic order and transition temperatures are tailorable via structural and electrical engineering.

cond-mat.str-el↗

arXiv2026

Emergent magnetic and charge ordered phases in freestanding ultrathin \ce{LaVO3}

Transition metal oxide perovskites are an ideal platform for exploring the interplay between spin, orbital, charge and lattice degrees of freedom. Among them, \ce{LaVO3} has been extensively studied in heterostructures and superlattices, where exotic phases have been reported. Motivated by the advances in freestanding oxide membranes, we investigate the intrinsic properties of freestanding ultrathin \ce{LaVO3} films using density functional theory. Our calculations reveal a sequence of magnetic phase transitions with thickness, starting from stripe-AFM in monolayer until the bulk like C-AFM is recovered. Beyond four layers, polar catastrophe driven charge transfer dopes the surface layers giving rise to stripe-AFM and ferromagnetic surface states while the central layers remain bulk like. We further explore this fact by studying charge doped monolayer, discovering that hole doping drives the system into ferromagnetic state. Doping also induced charge ordering in the system. A striped charge ordering pattern is observed at 0.5 h/fu, while a 3:1 stripe pattern emerges at 0.25 h/fu, indicating that the periodicity of the superstructure changes with doping concentration.

cond-mat.str-el↗

arXiv2026

Disproportionate influence of site disorder on the evolution of magnetic phases in anti-Heusler alloy Al$_2$MnFe

Anti-Heusler alloys, being a new addition to the Heusler alloys family, exhibit atomic disorders, and almost all of them are reported as a re-entrant spin-glass system. Although such spin-glass feature is generally attributed to the inherent atomic disorder, a comprehensive and extensive investigation on the individual roles of different types of disorders in magnetic interactions remains lacking for any of the reported anti-Heusler systems. As an illustrative case, we have carried out an in-depth experimental as well as theoretical investigation of structural, magnetic, and transport properties of a polycrystalline anti-Heusler alloy, Al$_2$MnFe. While the major atomic disorder is found to be among Fe and Mn atoms, which are randomly distributed among the two octahedral sites, 4$a$ and 4$b$ (B2-type disorder), a relatively small fraction ($\sim$12\%) of Mn atoms also replace Al atoms at the tetrahedral 8$c$ site. Magnetically, the system undergoes two transitions: a paramagnetic to a ferromagnetic transition at $T_{\rm C}\sim$113~K, followed by a spin-glass phase transition below $T_{\rm f}\sim$20~K. Here, the magnetic moment is primarily confined to Mn atoms. Very interestingly, our theoretical analysis reveals that the ferromagnetic spin arrangement remains rather robust in spite of the 50\% disorder of moment-carrying Mn atoms between the two octahedral sites, but a much smaller ($\sim$12\%) cross-distribution of Mn atoms between octahedral and tetrahedral sites are sufficient to impose a reentrant spin-glass state at low temperature. Our analysis brings forth the importance of understanding the role of individual types of swap-disorder on magnetic properties in the anti-Heusler family of materials.

cond-mat.mtrl-sci↗

arXiv2025

Acoustic phonon-restricted four-phonon interactions: Impact on thermal and thermoelectric transport in monolayer h-NbN

To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and the Boltzmann transport formalism reveal a complex interplay of multi-phonon scattering processes, where flexural phonons and four-phonon interactions play a significant role in heat transport, primarily dominated by acoustic phonons. Notably, the four-phonon interactions are predominantly confined to acoustic phonons. Tensile strain preserves the underlying scattering mechanisms while reducing anharmonicity, consequently, the scattering rates, enhancing thermal conduction. Simultaneously, competing modifications in thermal and electrical transport shape the strain-dependent thermoelectric response, achieving a figure of merit approaching 1 at elevated temperatures, a testament to its thermoelectric promise. Our findings underscore the critical role of microscopic transport modeling in accurately capturing thermal and thermoelectric properties, paving the way for advanced applications of 2D materials.

cond-mat.mtrl-sci↗

arXiv2024

High temperature antiferromagnetism in ultrathin SrRu2O6 nanosheets

The quest for room-temperature nanoscale magnets remains a central challenge, driven by their promising applications in quantum technologies. Layered $4d$ and $5d$ transition metal oxides with high magnetic ordering temperatures offer significant potential in this context. We explore ultrathin \ce{SrRu2O6} nanosheets using first-principles calculations, complemented by the classical Heisenberg Monte Carlo simulations. Remarkably, these nanosheets exhibit robust antiferromagnetic ordering with N\'eel temperatures exceeding 430 K, despite the enhanced spin fluctuations characteristic of two-dimensional systems. Surface-termination-induced intrinsic charge doping introduces complexity to the magnetism, resulting in an insulator-to-metal transition and renormalized N\'eel temperatures in doped systems. A detailed microscopic analysis reveals distinct mechanisms underlying the magnetic behavior in electron- and hole-doped nanosheets. These findings provide a foundation for advancing theoretical and experimental studies in the largely unexplored realm of correlated oxides at the two-dimensional limit.

cond-mat.str-el↗

arXiv2024

Electron-induced non-monotonic pressure dependence of the lattice thermal conductivity of θ-TaN

Recent theoretical and experimental research suggests that $θ$-TaN is a semimetal with high thermal conductivity ($κ$), primarily due to the contribution of phonons ($κ_\texttt{ph}$). By using first-principles calculations, we show a non-monotonic pressure dependence of the $κ$ of $θ$-TaN. $κ_\texttt{ph}$ first increases until it reaches a maximum at around 60~GPa, and then decreases. This anomalous behaviour is a consequence of the competing pressure responses of phonon-phonon and phonon-electron interactions, in contrast to the known materials BAs and BP, where the non-monotonic pressure dependence is caused by the interplay between different phonon-phonon scattering channels. Although TaN has phonon dispersion features similar to BAs at ambient pressure, its response to pressure is different and an overall stiffening of the phonon branches takes place. Consequently, the relevant phonon-phonon scattering weakens as pressure increases. However, the increased electronic density of states near the Fermi level, and specifically the emergence of additional pockets of the Fermi surface at the high-symmetry L point in the Brillouin zone, leads to a substantial increase in phonon-electron scattering at high pressures, driving a decrease in $κ_{\mathrm{ph}}$. At intermediate pressures ($\sim$~20$-$70~GPa), the $κ$ of TaN surpasses that of BAs. Our work provides deeper insight into phonon transport in semimetals and metals where phonon-electron scattering is relevant.

cond-mat.mtrl-sci↗

arXiv2023

Enhanced Magnetism and Phase Transitions in Ultrathin Quantum Spin Liquid Na2IrO3 Flakes

The quest for quantum spin liquids has garnered significant attention due to their rich physics and disruptive prospects in quantum communication and computation. Spin-orbit coupling, electron correlation, and structural distortion play critical roles in the candidate materials that eventually order antiferromagnetically at low temperatures. We introduce quantum electron confinement to the existing complexity and explore the interplay between Heisenberg and Kitaev interactions in ultrathin \ce{Na2IrO3} layers using first-principles calculations. The zigzag antiferromagnetic state in the monolayer is reinforced and pushed further away from the Kitaev spin liquid state due to the increased strength of Heisenberg and off-diagonal exchange interactions. In contrast, the carrier-doped flakes undergo a Mott insulator-to-metal transition accompanied by an antiferromagnetic to ferromagnetic transition. These findings present exciting prospects for comprehending magnetism in a novel two-dimensional framework of non-van der Waals correlated oxide flakes.

cond-mat.str-el↗

arXiv2023

High transport spin polarization in the van der Waals ferromagnet Fe$_4$GeTe$_2$

The challenging task of scaling-down the size of the power saving electronic devices can be accomplished by exploiting the spin degree of freedom of the conduction electrons in van der Waals (vdW) spintronic architectures built with 2D materials. One of the key components of such a device is a near-room temperature 2D ferromagnet with good metallicity that can generate a highly spin-polarized electronic transport current. However, most of the known 2D ferromagnets have either a very low temperature ordering, poor conductivity, or low spin polarization. In this context, the Fe$_n$GeTe$_2$ (with $n\geq3$) family of ferromagnets stand out due to their near-room temperature ferromagnetism and good metallicity. We have performed spin-resolved Andreev reflection spectroscopy on Fe$_4$GeTe$_2$ ($T_{Curie} \sim$ 273 K) and demonstrated that the ferromagnet is capable of generating a very high transport spin polarization, exceeding 50$\%$. This makes Fe$_4$GeTe$_2$ a strong candidate for application in all-vdW power-saving spintronic devices.

cond-mat.supr-con↗

arXiv2022

Spin-polarized supercurrent through the van der Waals Kondo lattice ferromagnet Fe$_3$GeTe$_2$

In the new van der Waals Kondo-lattice Fe$_3$GeTe$_2$, itinerant ferromagnetism and heavy fermionic behaviour coexist. Both the key properties of such a system namely a spin-polarized Fermi surface and a low Fermi momentum are expected to significantly alter Andreev reflection dominated transport at a contact with a superconducting electrode, and display unconventional proximity-induced superconductivity. We observed interplay between Andreev reflection and Kondo resonance at mesoscopic interfaces between superconducting Nb and Fe$_3$GeTe$_2$. Above the critical temperature ($T_c$) of Nb, the recorded differential conductance ($dI/dV$) spectra display a robust zero-bias anomaly which is described well by a characteristic Fano line shape arising from Kondo resonance. Below $T_c$, the Fano line mixes with Andreev reflection dominated $dI/dV$ leading to a dramatic, unconventional suppression of conductance at zero bias. As a consequence, an analysis of the Andreev reflection spectra within a spin-polarized model yields an anomalously large spin-polarization which is not explained by the density of states of the spin-split bands at the Fermi surface alone. The results open up the possibilities of fascinating interplay between various quantum phenomena that may potentially emerge at the mesoscopic superconducting interfaces involving Kondo lattice systems hosting spin-polarized conduction electrons.

cond-mat.str-el↗

arXiv2021

Electrically tunable room-temperature ferromagnetism in CrBr$_3$

The recent discovery of magnetic ordering in two-dimension has lead to colossal efforts to find atomically thin materials that order at high temperatures. However, due to fundamental spin fluctuation in reduced dimension, the room-temperature ferromagnetism remains elusive. Here, we report a dramatic manipulation of magnetic ordering up to room temperature in the monolayer CrBr$_3$, within the first-principles Heisenberg XXZ model. The exchange and anisotropic magnetic interactions are externally modulated by a gate-induced charge carrier doping that triggers a nontrivial phase diagram. High-temperature ferromagnetism is associated with a substantial increase in both effective ferromagnetic exchange and overall magnetic anisotropy under experimentally attainable hole doping. In contrast, electron doping quickly switches the magnetic easy axis. The gate-tuneable room temperature ferromagnetism in CrBr$_3$ presents new possibilities in electrically controlled spintronic and magnetoelectric devices based on atomically thin crystals.

cond-mat.str-el↗

arXiv2021

Long-range anisotropic Heisenberg ferromagnets and electrically tunable ordering

Recent realizations of intrinsic magnetic order in truly two-dimensional materials have opened new avenues in the fundamental knowledge and spintronic applications. Here we develop an anisotropic Heisenberg model with relativistic exchange interactions that are obtained from the first-principles calculations. We demonstrate the crucial importance of magnetic interactions beyond the first-neighbour to qualitatively and quantitatively reproduce the experimental results. Once we ascertain the predictive capacity of the model for chromium trihalides and CrGeTe$_3$, we investigate the feasibility of tuning the magnetic ordering by electrical means in these materials. A remarkable five-fold increase in the ferromagnetic Curie temperature is predicted in monolayer CrI$_3$ within experimentally obtainable hole density. The elusive microscopic mechanism behind the doping-dependent Curie temperature is illustrated. Further, in the present context, the effects of biaxial strain and chemical doping are also addressed. The results should trigger further experimental attention to test the present conclusions.

cond-mat.mtrl-sci↗

arXiv2020

Non-van der Waals honeycomb antiferromagnet SrRu$_2$O$_6$ down to a few layers

The current family of experimentally realized two-dimensional magnetic materials consist of 3$d$ transition metals with very weak spin-orbit coupling. In contrast, we report a new platform in a chemically bonded and layered 4$d$ oxide, with strong electron correlations and competing spin-orbit coupling. We synthesize ultra-thin sheets of SrRu$_2$O$_6$ using scalable liquid exfoliation. These exfoliated sheets are characterized by complementary experimental and theoretical techniques. The thickness of the nano-sheets varies between three to five monolayers, and within the first-principles calculations, we show that antiferromagnetism survives in these ultra-thin layers. Experimental data suggest that exfoliation occurs from the planes perpendicular to the $c$-axis as the intervening hexagonal Sr-lattice separates the two-dimensional magnetic honeycomb Ru-layers. The high-resolution transmission electron microscope images indicate that the average inter-atomic spacing between the Ru-layers is slightly reduced, which agrees with the present calculations. The signatures of rotational stacking of the nanosheets are also observed. Such new two-dimensional platform offers enormous possibilities to explore emergent properties that appear due to the interplay between magnetism, strong correlations and spin-orbit coupling. Moreover, these effects can be further tuned as a function of layer thickness.

cond-mat.str-el↗

arXiv2020

Evolution of the structural, magnetic and electronic properties of the triple perovskite Ba$_{3}$CoIr$_{2}$O$_{9}$

We report a comprehensive investigation of the triple perovskite iridate Ba$_{3}$CoIr$_{2}$O$_{9}$. Stabilizing in the hexagonal $P6_{3}/mmc$ symmetry at room temperature, this system transforms to a monoclinic $C2/c$ symmetry at the magnetic phase transition. On further reduction in temperature, the system partially distorts to an even lower symmetry ($P2/c$), with both these structurally disparate phases coexisting down to the lowest measured temperatures. The magnetic structure as determined from neutron diffraction data indicates a weakly canted antiferromagnetic structure, which is also supported by first-principles calculations. Theory indicates that the Ir$^{5+}$ carries a finite magnetic moment, which is also consistent with the neutron data. This suggests that the putative $J=0$ state is avoided. Measurements of heat capacity, electrical resistance noise and dielectric susceptibility all point towards the stabilization of a highly correlated ground state in the Ba$_{3}$CoIr$_{2}$O$_{9}$ system.

cond-mat.str-el↗

arXiv2019

van der Waals heterostructure for photocatalysis: Graphitic carbon nitride and Janus transition-metal dichalcogenides

Converting solar energy into chemical energy by splitting water is a promising means to generate a sustainable and renewable solution without detrimental environmental impact. The two-dimensional semiconductors serve as potential catalysts in this regard, and here we combine Janus transition-metal dichalcogenides (MoXY, X/Y = S, Se, Te) and graphitic carbon nitride in a van der Waals heterostructure. Within the first-principles calculations, we investigate the electronic, optical and excitonic properties that determine the photocatalytic activity. Due to the internal electric field, the photogenerated electrons and holes are separated in the MoXY layers, and also generates high overpotentials for the redox reactions. The high optical absorptions span throughout the entire visible and near ultraviolet regime in these heterostructure nanocomposites. Further, the lower exciton binding, calculated within the two-dimensional hydrogenic model, indicates efficient charge separation. Enormous tunability of photocatalytic properties in such heterostructures should attract considerable theoretical and experimental attention in future.

cond-mat.mes-hall↗

arXiv2019

Mechanistic insights on the phosphorene degradation

The structural and chemical degradations of phosphorene severely limit its practical applications despite the enormous promise. In this regard, we investigate a plethora of microscopic kinetic mechanisms and develop a degradation phase diagram within the first-principles calculations. At 400 K, the degradation and the competing self-annealing proceeds through the merger and annihilation of vacancies, respectively, which are triggered via itinerant vacancy and adatom. A further increase in temperature beyond 650 K, the structural degradation results through the emission of the undercoordinated atoms from the defect and the concurrent pair-wise sublimation. The role of inter-layer vacancy diffusion is discarded in the context of structural degradation. The chemical degradation is routed through the dissociation of oxygen molecule that is either activated at the room-temperature on the pristine surface or spontaneous at the single-vacancy site. The present results are in agreement with the few available experimental conjectures and will motivate further efforts.

cond-mat.mes-hall↗

arXiv2019

High spin-polarization in the low Curie temperature complex itinerant ferromagnet EuTi$_{1-x}$Nb$_x$O$_3$

The physical systems with ferromagnetism and "bad" metallicity hosting unusual transport properties are playgrounds of novel quantum phenomena. Recently EuTi$_{1-x}$Nb$_x$O$_3$ emerged as a ferromagnetic system where non-trivial temperature dependent transport properties are observed due to coexistence and competition of various magnetic and non-magnetic scattering processes. In the ferromagnetic state, the resistivity shows a $T^2$ temperature dependence possibly due to electron-magnon scattering and above the Curie temperature $T_c$, the dependence changes to $T^{3/2}$ behaviour indicating a correlation between transport and magnetic properties. In this paper, we show that the transport spin-polarization in EuTi$_{1-x}$Nb$_x$O$_3$, a low Curie temperature ferromagnet, is as high ($\sim 40\%$) as that in some of the metallic ferromagnets with high Curie temperatures. In addition, owing to the low Curie temperature of EuTi$_{1-x}$Nb$_x$O$_3$, the temperature ($T$) dependence of $P_t$ could be measured systematically up to $T_c$ which revealed a proportionate relationship with magnetization $M_s$ vs. $T$. This indicates that such proportionality is far more universally valid than the ferromagnets with ideal parabolic bands. Furthermore, our band structure calculations not only helped understand the origin of such high spin polarization in EuTi$_{1-x}$Nb$_x$O$_3$ but also provided a route to estimate the Hubbard $U$ parameter in complex metallic ferromagnets in general using experimental inputs.

cond-mat.mtrl-sci↗