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Susanta Ghosh

Publications and source records attributed to Susanta Ghosh.

At least 19 recordsLinked to original sources

Bayesian 3D Steerable CNNs: Enabling Equivariance and Uncertainty Quantification Simultaneously

Steerable convolutional neural networks (Steerable-CNNs) guarantee SE(3)-equivariance by parameterizing kernels as linear combinations of steerable basis functions, but their deterministic nature precludes uncertainty quantification - limiting their use in settings where confidence estimates are essential. We propose a Bayesian Steerable-CNN that places posterior distributions over the basis coefficients, yielding stochastic kernels while preserving equivariance exactly. The loss function of the model is obtained via variational inference and minimized by Bayes-by-Backpropagation. The framework admits a decomposition of predictive uncertainty into epistemic and aleatoric components. Empirically, the model attains competitive classification accuracy alongside an expected calibration error of 0.0263 and outperforms its deterministic counterpart by up to 6.17% under distributional shift induced by additive Gaussian noise. Furthermore, we leverage the model's uncertainty estimates to enhance its performance significantly, achieving a notable gain - approximately 4% higher accuracy across 84% of the test dataset. A statistically significant negative correlation between epistemic uncertainty and prediction error confirms that the learned posterior variance is semantically meaningful. The framework unifies Bayesian uncertainty quantification with the inductive bias of equivariant CNNs.

cs.LG

Extremely Large and Angle-Dependent Magnetoresistance in Kagome Dirac Semimetal RFe$_6$Sn$_6$ (R=Ho, Dy)

We report on the electronic, magnetic, and magneto-transport properties of Fe-based kagome Dirac system, RFe$_6$Sn$_6$ (R = Ho, Dy). Magnetic properties study reveals an antiferromagnetic order with N$\acute{e}$el temperature of $T_N \approx$ 570 K. Additionally, a weak ferromagnetic order emerge at low temperatures. Magnetotransport measurements demonstrate an extremely large magnetoresistance (XMR) reaching as high as $3\times 10^{3} \%$ for HoFe$_6$Sn$_6$ and $ 1\times 10^{3} \%$ for DyFe$_6$Sn$_6$ when measured at 2 K with 9 T of magnetic field. The semi-classical two-band model fitting of the Hall conductivity reveals nearly perfect electron-hole compensation and high carrier mobility, which leads to XMR behaviour in these system. Further, we identify large magnetoresistance anisotropy for the magnetic fields applied in different crystallographic orientations. In addition, considerable modification in the angle-dependent magnetoresistance (ADMR) pattern has been noticed between 2 and 50 K, indicating temperature-dependent changes in the Fermi surface topology of these systems.

cond-mat.mtrl-sci

Spin-reorientation Driven Temperature Dependent Intrinsic Anomalous Hall Conductivity in Fe$_3$Ge, a Ferromagnetic Topological Metal

We investigate the temperature dependence of the intrinsic anomalous Hall conductivity in Fe$_3$Ge, which is a ferromagnetic topological metal. We observe a significant anisotropy in the anomalous Hall conductivity between in-plane and out-of-plane directions. We further identify that the total Hall conductivity is contributed extrinsically due to the skew-scattering mechanism and intrinsically due to nonzero Berry curvature in the momentum space. Most importantly, we demonstrate the temperature dependence of the intrinsic Hall contribution, a rare phenomenon to visualize experimentally, due to tuning the easy-magnetic axis from the out-of-plane to the in-plane with decreasing temperature. We also show that the extrinsic Hall conductivity decreases with temperature as $\sigma_{xy}^{ext}(T)=\frac{\sigma_{xy0}^{ext}}{(aT+1)^2}$ due to electron-phonon scattering.

cond-mat.mtrl-sci

Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality

Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are essential for accurate learning. Here, we reveal significant redundancies in electronic structure datasets across diverse material systems and attribute them to the low intrinsic dimensionality of the underlying data. We show that even random pruning can substantially reduce dataset size with minimal degradation in predictive accuracy. Moreover, a state-of-the-art coverage-based pruning strategy that samples data across all learning difficulties preserves chemical accuracy and model generalizability while using up to two orders of magnitude less data and reducing training time by a factor of three or more. We further demonstrate that the essential electronic structure information lies on a low-dimensional, non-linear manifold, providing a geometric explanation for the observed prunability. These observations are consistent with the predominance of local atomic environments in determining electronic properties, as suggested by nearsightedness arguments, and indicate that large-scale datasets may contain highly overlapping information. Our findings challenge the prevailing assumption that such extensive datasets are necessary for accurate ML-based electronic structure predictions and open a path toward identifying minimal, representative datasets for each material class.

cond-mat.mtrl-sci

Topological Hall effect in ferromagnetic Weyl semimetal Mn$_5$Ge$_3$ originating in competing dipolar interaction and magnetocrystalline anisotropy

We report the anomalous and topological Hall effect of the ferromagnetic Weyl semimetal Mn$_5$Ge$_3$. We observe a significant anisotropic anomalous Hall effect (AHE) due to nonzero Berry curvature in the momentum space, such that the anomalous Hall conductivity (AHC) is 965 S/cm for the $xy$-plane and 233 S/cm for the $zx$-plane of the single crystal. The band structure calculations predict several Weyl and nodal points span across the momentum space, gapped out under the spin-orbit coupling effect, leading to significant $k$-space Berry curvature and large AHC. Experimentally, we also demonstrate a sizeable topological Hall effect that is originated by the non-coplanar chiral spin structure due to the competition between the out-of-plane uniaxial magnetocrystalline anisotropy and the dipole-dipole interaction between two Mn sublattices. This study hints at the importance of dipole-dipole interactions in producing the skyrmion lattice in Mn$_5$Ge$_3$.

cond-mat.mtrl-sci

Electronic structure prediction of medium and high entropy alloys across composition space

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of sampled compositions and descriptors required to accurately predict fields like the electron density increases rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries and maintain approximately the same descriptor-vector size as alloy elements increase. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.

cond-mat.mtrl-sci

Gradient Flow Based Phase-Field Modeling Using Separable Neural Networks

The $L^2$ gradient flow of the Ginzburg-Landau free energy functional leads to the Allen Cahn equation that is widely used for modeling phase separation. Machine learning methods for solving the Allen-Cahn equation in its strong form suffer from inaccuracies in collocation techniques, errors in computing higher-order spatial derivatives through automatic differentiation, and the large system size required by the space-time approach. To overcome these limitations, we propose a separable neural network-based approximation of the phase field in a minimizing movement scheme to solve the aforementioned gradient flow problem. At each time step, the separable neural network is used to approximate the phase field in space through a low-rank tensor decomposition thereby accelerating the derivative calculations. The minimizing movement scheme naturally allows for the use of Gauss quadrature technique to compute the functional. A `$tanh$' transformation is applied on the neural network-predicted phase field to strictly bounds the solutions within the values of the two phases. For this transformation, a theoretical guarantee for energy stability of the minimizing movement scheme is established. Our results suggest that bounding the solution through this transformation is the key to effectively model sharp interfaces through separable neural network. The proposed method outperforms the state-of-the-art machine learning methods for phase separation problems and is an order of magnitude faster than the finite element method.

cs.LG

Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the training data, while comprehensively sampling system configurations using thermalization. Our ML models are less reliant on heuristics, and being based on Bayesian neural networks, enable uncertainty quantification. We show that our models incur significantly lower data generation costs while allowing confident -- and when verifiable, accurate -- predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at unprecedented, multi-million-atom scales. Moreover, such predictions can be carried out using only modest computational resources.

cond-mat.mtrl-sci

Anisotropic Nonsaturating Magnetoresistance Observed in HoMn$_6$Ge$_6$: A Kagome Dirac Semimetal

We report the magnetic and magnetotransport properties and electronic band structure of the kagome Dirac semimetal HoMn$_6$Ge$_6$. Temperature-dependent electrical resistivity demonstrates various magnetic-transition-driven anomalies. Notably, a crossover from negative to positive magnetoresistance (MR) is observed at around 150 K. While the linear nonsaturating positive MR in the low-temperature region is mainly driven by the linear Dirac-like band dispersions as predicted by the first-principles calculations, the negative MR observed in the high-temperature region is due to the spin-flop type magnetic transition. Consistent with anisotropic Fermi surface topology, we observe anisotropic magnetoresistance at low temperatures. A significant anomalous Hall effect has been noticed at high temperatures in addition to a switching of the dominant charge carrier from electron to hole at around 215 K.

cond-mat.mtrl-sci

Intricate magnetic interactions and topological Hall effect observed in itinerant room-temperature layered ferromagnet Cr0.83Te

We report the magnetic, electrical, and magnetotransport (Hall effect) properties of the hexagonal itinerant ferromagnet Cr$_{0.83}$Te. Further, a comprehensive study of the magneto-entropy scaling behavior has been done around the Curie temperature of $T_C \approx$ 338 K. A maximum entropy change (-$ΔS_{m}^{max}$) of 2.77 $J/kg-K$ and relative cooling power (RCP) of 88.29 $J/kg$ near the T$_C$ have been achieved under an applied magnetic field of 5 Tesla. The critical exponents, $β$ = 0.4739(4), $γ$ = 1.2812(3), and $δ$ = 3.7037(5), have been extracted using the magneto-entropy scaling analysis. The obtained critical exponents indicate the presence of intricate magnetic interactions in Cr$_{0.83}$Te. On the other hand, the magnetotransport study reveals a topological Hall effect attributed to the noncoplanar spin structure coexisting with a robust magnetocrystalline anisotropy. Further, we observe that the extrinsic skew-scattering mechanism originated anomalous Hall effect. Our experimental findings of the anomalous and topological Hall effect properties in the presence of intriguing high-temperature itinerant ferromagnetism and magnetocaloric effect in Cr$_{0.83}$Te can offer potential technological applications at room temperature.

cond-mat.mtrl-sci

Unusual Multiple Magnetic Transitions and Anomalous Hall Effect Observed in Antiferromagnetic Weyl Semimetal, Mn$_{2.94}$Ge (Ge-rich)

We report on the magnetic and Hall effect measurements of the magnetic Weyl semimetal, Mn$_{2.94}$Ge (Ge-rich) single crystal. From the magnetic properties study, we identify unusual multiple magnetic transitions below the N$\acute{e}$el temperature of 353 K, such as the spin-reorientation ($T_{SR}$) and ferromagnetic-like transitions. Consistent with the magnetic properties, the Hall effect study shows unusual behavior around the spin-reorientation transition. Specifically, the anomalous Hall conductivity (AHC) increases with increasing temperature, reaching a maximum at $T_{SR}$, which then gradually decreases with increasing temperature. This observation is quite in contrast to the Mn$_{3+δ}$Ge (Mn-rich) system, though both compositions share the same hexagonal crystal symmetry. This study unravels the sensitivity of magnetic and topological properties on the Mn concentration.

cond-mat.mtrl-sci

Weak Electronic Correlations Observed in Magnetic Weyl Semimetal Mn$_3$Ge

Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations, we systematically studied the electronic band structure of Mn$_3$Ge in the vicinity of the Fermi level. We observe several bands crossing the Fermi level, confirming the metallic nature of the studied system. We further observe several flat bands along various high symmetry directions, consistent with the DFT calculations. The calculated partial density of states (PDOS) suggests a dominant Mn $3d$ orbital contribution to the total valence band DOS. With the help of orbital-resolved band structure calculations, we qualitatively identify the orbital information of the experimentally obtained band dispersions. Out-of-plane electronic band dispersions are explored by measuring the ARPES data at various photon energies. Importantly, our study suggests relatively weaker electronic correlations in Mn$_3$Ge compared to Mn$_3$Sn.

cond-mat.mtrl-sci

Comparative study of Kondo effect in Vanadium dichalcogenides VX$_2$ (X=Se & Te)

We report on the electrical transport, magnetotransport, and magnetic properties studies on the transition metal dichalcogenides VSe$_2$ and VTe$_2$ and draw a comprehensive comparison between them. We observe Kondo effect in both systems induced by the exchange interaction between localized moments and conduction electrons at low temperature, resulting into resistance upturn at 6 K for VSe$_2$ and 17 K for VTe$_2$. From the field dependent resistance measurements we find that the data is fitted best with modified Hamann equation corrected by the quantum Brillouin function for VSe$_2$, while the data is fitted best with modified Hamann equation corrected by the classical Langevin function for VTe$_2$. Interestingly, we observe a contrasting magnetoresistance (MR) property between these systems across the Kondo temperature. That means, negative MR is found in both systems in the Kondo state. In the normal state MR is positive for VSe$_2$, while it is negligible for VTe$_2$. In addition, both systems show weak ferromagnetism at low temperature due to intercalated V atoms.

cond-mat.mtrl-sci

Bayesian Calibration and Uncertainty Quantification of a Rate-dependent Cohesive Zone Model for Polymer Interfaces

In the present work, a rate-dependent cohesive zone model for the fracture of polymeric interfaces is presented. Inverse calibration of parameters for such complex models through trial and error is computationally tedious due to the large number of parameters and the high computational cost associated. The obtained parameter values are often non-unique and the calibration inherits higher uncertainty when the available experimental data is limited. To alleviate these difficulties, a Bayesian calibration approach is used for the proposed rate-dependent cohesive zone model in this work. The proposed cohesive zone model accounts for both reversible elastic and irreversible rate-dependent separation sliding deformation at the interface. The viscous dissipation due to the irreversible opening at the interface is modeled using elastic-viscoplastic kinematics that incorporates the effects of strain rate. To quantify the uncertainty associated with the inverse parameter estimation, a modular Bayesian approach is employed to calibrate the unknown model parameters, accounting for the parameter uncertainty of the cohesive zone model. Further, to quantify the model uncertainties, such as incorrect assumptions or missing physics, a discrepancy function is introduced and it is approximated as a Gaussian process. The improvement in the model predictions following the introduction of a discrepancy function is demonstrated justifying the need for a discrepancy term. Finally, the overall uncertainty of the model is quantified in a predictive setting and the results are provided as confidence intervals. A sensitivity analysis is also performed to understand the effect of the variability of the inputs on the nature of the output.

cs.CE

Effect of Electron-Phonon Scattering on the Anomalous Hall Conductivity of Fe$_3$Sn: A Kagome Ferromagnetic Metal

We report on magnetic and magnetotransport studies of a Kagome ferromagnetic metal, Fe$_3$Sn. Our studies reveal a large anomalous Hall conductivity ($σ_{zx}$) in this system, mainly contributed by temperature independent intrinsic Hall conductivity ($σ^{int}_{zx}$=485$\pm$60 S/cm) and temperature dependent extrinsic Hall conductivity ($σ^{ext}_{zx}$) due to skew-scattering. Although $σ^{ext}_{zx}$ value is large and almost equivalent to the intrinsic Hall conductivity at low temperatures, it drastically decreases with increasing temperature, following the relation $σ^{ext}_{zx}=\frac{σ_{zx0}^{ext}}{(aT+1)^2}$, under the influence of electron-phonon scattering. The presence of electron-phonon scattering in this system is also confirmed by the linear dependence of longitudinal electrical resistivity at higher temperatures [$ρ(T)\propto T$]. We further find that Fe$_3$Sn is a soft ferromagnet with an easy-axis of magnetization lying in the $\it{ab}$ plane of the crystal with magnetocrystalline anisotropy energy density as large as 1.02 $\times$ 10$^6$

cond-mat.mtrl-sci

Tuning of Electrical, Magnetic, and Topological Properties of Magnetic Weyl Semimetal Mn$_{3+x}$Ge by Fe doping

We report on the tuning of electrical, magnetic, and topological properties of the magnetic Weyl semimetal (Mn$_{3+x}$Ge) by Fe doping at the Mn site, Mn$_{(3+x)-δ}$Fe$_δ$Ge ($δ$=0, 0.30, and 0.62). Fe doping significantly changes the electrical and magnetic properties of Mn$_{3+x}$Ge. The resistivity of the parent compound displays metallic behavior, the system with $δ$=0.30 of Fe doping exhibits semiconducting or bad-metallic behavior, and the system with $δ$=0.62 of Fe doping demonstrates a metal-insulator transition at around 100 K. Further, we observe that the Fe doping increases in-plane ferromagnetism, magnetocrystalline anisotropy, and induces a spin-glass state at low temperatures. Surprisingly, topological Hall state has been noticed at a Fe doping of $δ$=0.30 that is not found in the parent compound or with $δ$=0.62 of Fe doping. In addition, spontaneous anomalous Hall effect observed in the parent system is significantly reduced with increasing Fe doping concentration.

cond-mat.mtrl-sci

Experimental Realization of Room Temperature Topological Hall Effect in Kagome Antiferromagnet

Magnetic topological semimetals are the manifestations of interplay between electronic and magnetic phases of the matter, leading to peculiar characteristics such as the anomalous Hall effect (AHE) and topological Hall effect (THE). Mn$_3$Sn is a time-reversal symmetry broken (TRS) magnetic Weyl semimetal showing topological characteristics within the Kagome lattice network. In this study, for the first time, we uncover large and pure topological Hall effect in Mn$_3$Sn at the room temperature, which is gradually suppressed by Fe doping at the Mn site of Mn$_{3-x}$Fe$_x$Sn. We further identify that the topological properties of these systems are highly anisotropic. These findings promise the realization of potential topotronic applications at room temperature.

cond-mat.mtrl-sci

Tuning of topological properties in the strongly correlated antiferromagnet Mn$_3$Sn via Fe doping

Magnetic topological materials, in which strong correlations between magnetic and electronic properties of matter, give rise to various exotic phenomena such as anomalous Hall effect (AHE), topological Hall effect (THE), and skyrmion lattice. Here, we report on the electronic, magnetic, and topological properties of Mn$_{3-\it{x}}$Fe$_{\it{x}}$Sn single crystals ($\it{x}$=0, 0.25, and 0.35). Low temperature magnetic properties have been significantly changed with Fe doping. Most importantly, we observe that large uniaxial magnetocrystalline anisotropy that is induced by the Fe doping in combination with competing magnetic interactions at low temperature produce nontrivial spin-texture, leading to large topological Hall effect in the doped systems at low temperatures. Our studies further show that the topological properties of Mn$_{3-\it{x}}$Fe$_{\it{x}}$Sn are very sensitive to the Fe doping.

cond-mat.mtrl-sci