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Amrita Bhattacharya

Publications and source records attributed to Amrita Bhattacharya.

At least 19 recordsLinked to original sources
arXiv2026

Accurate computation of the electron-phonon interaction contribution to the total energy

The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the partial-Fan-Migdal (FM)-occupied contribution. Within the non-adiabatic approximation, we derive a new expression for the partial-FM-occ contribution and show that it has the structure of a higher-order term, and not a second-order term. Along similar lines, we derive new expressions for the computation of the partial-FM-occ term. The new expressions for the partial-FM-occ term must be preferred over the standard expressions, in theoretical and computational studies, because they incorporate the complete physics underlying this term. Unlike the EPI contribution to individual eigenstates, the EPI contribution to the total energy must be computed in the non-adiabatic approximation for all materials, Infra-red (IR) active and IR-inactive. We report the computation of the standard Hamiltonian, for the first time, for Carbon polymorphs (diamond and hexagonal lonsdaleite) by including the EPI contribution to the total energy. This is the most accurate ab initio total energy reported till date. The present work also opens the way to compute the ab initio free-energy more accurately at finite temperatures by including the EPI contribution.

cond-mat.mtrl-sci↗
arXiv2025

Theoretical issues in the accurate computation of the electron-phonon interaction contribution to the total energy

We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total energy. This gives the most accurate ab initio total energy till date. However, our results show that the per-atom EPI energy is unit-cell-size dependent due to the partial-Fan-Migdal term that arises from the antisymmetric nature of the crystal wavefunction. Due to this, only energy differences between polytypes, in supercells with identical number of atoms, are meaningful, rather than per-atom total energy. This violates our understanding of Quantum Mechanics applied to periodic solids and raises serious theoretical questions. In his original (1951) paper, Fan suggested, without specifying any reason, that second-order perturbation theory applied to the whole crystal is of questionable validity. Our results support Fan's suggestion for the reason that the partial-FM term makes the per-atom total energy unit-cell-size dependent. This leads to a new fundamental problem in condensed matter physics, viz. second-order perturbation theory is invalid for whole crystals, an entire class. It is essential to resolve this problem, especially because it causes the standard Hamiltonian, the starting point of EPI studies and the most accurate ab initio total energy, to be of questionable validity.

cond-mat.mtrl-sci↗
arXiv2025

Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach

We employ first-principles calculations to explore interstitial engineering as a strategy to tailor the hard magnetic properties of Fe2MnSn Heusler alloy, establishing its potential as a rare-earth-free permanent magnet. By introducing light interstitial elements -- B, C, H, N, O, and F -- at varying concentrations (1.56-12.5 at%), we uncover significant enhancements in structural stability, magnetization, Curie temperature, and magnetocrystalline anisotropy. These dopants preferentially occupy octahedral interstitial sites in the hexagonal phase of Fe2MnSn, leading to localized lattice distortions that enhance its magnetic characteristics. Notably, at 12.5 at% doping, B, C, N, and O induce a critical transition from in-plane to out-of-plane magnetic anisotropy -- achieved without 5d or rare-earth elements -- highlighting a sustainable pathway to high-performance magnets. Among these, N-doped Fe2MnSn exhibits the highest uniaxial anisotropy (0.61 MJ/m^3), followed by the B-doped (0.44 MJ/m^3) alloy. The magnetization of the doped compounds surpasses that of conventional ferrites and gap magnets like MnAl and MnBi. The Curie temperature sees a substantial boost, reaching 1058 K for O-doped Fe2MnSn and 1000 K for the C-doped alloy. Although N-doping results in a modest increase in Tc (744 K vs. 729 K for the pristine alloy), it delivers superior hard magnetic properties, with the highest magnetic hardness (0.65) and an enhanced maximum energy product (0.36 MJ/m^3), making it a strong candidate for gap magnet applications. These findings highlight interstitial doping as a viable route to engineer rare-earth-free permanent magnets with optimized magnetic performance.

cond-mat.mtrl-sci↗
arXiv2025

Data-driven high-throughput search for the accelerated discovery of rare-earth-free permanent magnets

An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened systematically based on their elemental composition, structure, stability, and magnetization. Density functional theory (DFT) calculations were performed on the selected candidates to evaluate their magnetocrystalline anisotropy energy (MAE) and Curie temperature (Tc), resulting in the identification of ten promising materials. A thorough literature review was done to assess reports of prior existence, which confirmed the novelty of ZnFe and Fe8N. Their ferromagnetic ground state was re-established through DFT, and structural stability was confirmed via negative formation enthalpies, phonon spectra, and elastic criteria. Tetragonal ZnFe and Fe8N exhibit high saturation magnetization (>1 T), large anisotropy constants (>0.5 MJ/m^3), and high Tc (>1200 K). Their magnetic hardness parameters (kappa = 0.85 for ZnFe and 0.70 for Fe8N) further support their potential as gap magnets. These findings highlight the efficacy of our high-throughput screening, which may serve as a theoretical blueprint for the experimental realization of these materials.

cond-mat.mtrl-sci↗
arXiv2025

Advancing Magnetic Materials Discovery -- A structure-based machine learning approach for magnetic ordering and magnetic moment prediction

Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of next-generation magnetic materials. In this work, a refined descriptor is proposed that significantly improves the prediction of two critical magnetic properties -- magnetic ordering (Ferromagnetic vs. Ferrimagnetic) and magnetic moment per atom -- using only the structural information of materials. Unlike previous models limited to Mn-based or lanthanide-transition metal compounds, the present approach generalizes across a diverse dataset of 5741 stable, binary and ternary, ferromagnetic and ferrimagnetic compounds sourced from the Materials Project. Leveraging an enriched elemental vector representation and advanced feature engineering, including nonlinear terms and reduced matrix sparsity, the LightGBM-based model achieves an accuracy of 82.4% for magnetic ordering classification and balanced recall across FM and FiM classes, addressing a key limitation in prior studies. The model predicts magnetic moment per atom with a correlation coefficient of 0.93, surpassing the Hund's matrix and orbital field matrix descriptors. Additionally, it accurately estimates formation energy per atom, enabling assessment of both magnetic behavior and material stability. This generalized and computationally efficient framework offers a robust tool for high-throughput screening of magnetic materials with tailored properties.

cond-mat.mtrl-sci↗
arXiv2023

Understanding the Role of Four-Phonon Scattering in the Lattice Thermal Transport of Monolayer MoS$_{2}$

In the calculations of lattice thermal conductivity ($κ_{\text{L}}$), vital contributions stemming from four-phonon scattering are often neglected. The significance of four-phonon scattering in the thermal transport properties of monolayer (ML) MoS$_{2}$ has been unraveled using first-principles calculations combined with the Boltzmann transport equation. If only three-phonon scattering processes are considered then the $κ_{\text{L}}$ is found to be significantly overestimated ($\sim$ 115.8 Wm$^{-1}$K$^{-1}$ at 300 K). With the incorporation of the four-phonon scattering processes, the $κ_{\text{L}}$ reduces to 24.6 Wm$^{-1}$K$^{-1}$, which is found to be closer to the experimentally measured $κ_{\text{L}}$ of 34.5 Wm$^{-1}$K$^{-1}$. Four-phonon scattering significantly impacts the carrier lifetime ($τ$) of the low-energy out-of-plane acoustic mode (ZA) phonons and thereby, suppresses its contribution in $κ_{\text{L}}$ from 64% (for three-phonon scattering) to 16% (for both three- and four-phonon scatterings). The unusually high four-phonon scattering rate ($τ_{4}^{-1}$) of the ZA phonons is found to result from the simultaneous effect of the acoustic-optical frequency gap, strong anharmonicity, and the reflection symmetry imposed selection rule. The strong coupling between the quadratic dispersion of the ZA mode and the $τ_{4}^{-1}$ is discovered by the application of mechanical strain. The strain induced increase in the linearity of the ZA mode dispersion dramatically reduces the significance of the four-phonon scattering in the strained ML-MoS$_{2}$, both qualitatively and quantitatively. These conclusions will provide significant insights into the thermal transport phenomena in ML-MoS$_{2}$, as well as any other 2D material.

cond-mat.mtrl-sci↗
arXiv2023

Tensile Strain Induced Anomalous Enhancement in the Lattice Thermal Transport of Monolayer ZnO: A First Principles Study

Density functional theory based calculations have been performed for solving the phonon Boltzmann transport equation to investigate the thermal transport properties of monolayer (ML) ZnO under in-plane isotropic biaxial tensile strain. The in-plane lattice thermal conductivity ($κ_{\text{L}}$) of ML-ZnO increases dramatically in response to the biaxial tensile strain ranging from 0% to 10%, conflicting with the general belief. The strain-induced stiffening of the ZA phonon mode and the resulting concomitant increase in group velocity and decrease in phonon population is found to play a significant role behind the unusual enhancement of $κ_{\text{L}}$. The mode resolved analysis shows the tensile strain driven competitive behavior between different phonon properties, mainly the group velocity and phonon lifetimes, being responsible for the observed unusual enhancement in $κ_{\text{L}}$. Additionally, the phonon scattering calculations show the importance of inclusion of 4-phonon scattering in the thermal transport calculations suggesting the significance of higher-order anharmonicity in ML-ZnO. A strikingly high 4-phonon scattering strength in ML-ZnO primarily results from the strong anharmonicity, quadratic ZA mode dispersion, large frequency gap in phonon dispersion, and reflection symmetry induced selection rule. The incorporation of 4-phonon scattering significantly alters the transport characteristics of all the phonon modes, in general and ZA phonons, in particular. At large strains, a linear dispersion of the ZA mode and closure of the frequency gap is observed, which results in a significant reduction of 4-phonon scattering strength in ML-ZnO.

cond-mat.mtrl-sci↗
arXiv2023

Strong field lensing by Damour-Solodukhin wormhole

We investigate the strong field lensing observables for the Damour-Solodukhin wormhole and examine how small the values of the deviation parameter $λ$ need be for reproducing the observables for the Schwarzschild black hole. While the extremely tiny values of $λ$ indicated by the matter accretion or Hawking evaporation are not disputed, it turns out that $λ$ could actually assume values considerably higher than those tiny values and still reproduce black hole lensing signatures. The lensing observations thus provide a surprising counterexample to the intuitive expectation that all experiments ought to lead to the mimicking of black holes for the same range of values of $λ$.

gr-qc↗
arXiv2023

Can massless wormholes mimic a Schwarzschild black hole in the strong field lensing?

Recent trend of research indicates that not only massive but also massless (asymptotic Newtonian mass zero) wormholes can reproduce post-merger initial ring-down gravitational waves characteristic of black hole horizon. In the massless case, it is the non-zero charge of other fields, equivalent to what we call here the "Wheelerian mass", that is responsible for mimicking ring-down quasi-normal modes. In this paper, we enquire whether the same Wheelerian mass can reproduce black hole observables also in an altogether different experiment, viz., the strong field lensing. We examine two classes of massless wormholes, one in the Einstein-Maxwell-Dilaton (EMD) theory and the other in the Einstein-Minimally-coupled-Scalar field (EMS) theory. The observables such as the radius of the shadow, image separation and magnification of the corresponding Wheelerian masses are compared with those of a black hole (idealized SgrA* chosen for illustration) assuming that the three types of lenses share the same minimum impact parameter and distance from the observer. It turns out that, while the massless EMS\ wormholes can closely mimic the black hole in terms of strong field lensing observables, the EMD wormholes show considerable differences due to the presence of dilatonic charge. The conclusion is that masslessless alone is enough to closely mimic Schwarzschild black hole strong lensing observables in the EMS theory but not in the other, where extra parameters also influence those observables. The motion of timelike particles is briefly discussed for completeness.

gr-qc↗
arXiv2023

Hydrostatic Pressure Induced Anomalous Enhancement in the Thermoelectric Performance of Monolayer MoS$_{2}$

The hydrostatic pressure induced changes in the transport properties of monolayer (ML) MoS$_2$ have been investigated using first-principles density functional theory based calculations. The application of pressure induces shift in the conduction band minimum (CBM) from K to $Λ$, while retaining the band extrema at K in around the same energy at a pressure of 10 GPa. This increase in valley degeneracy is found to have a significant impact on the electronic transport properties of ML-MoS$_2$ via enhancement of the thermopower (S) by up to 140\% and power factor (S$^{2}$$σ$/$τ$) by up to 310\% at 300 K. Besides, the very low deformation potential (E$_\text{DP}$) associated with the CB-$Λ$ valley results in a remarkably high electronic mobility ($μ$) and relaxation time ($τ$). Additionally, the application of pressure reduces the room temperature lattice thermal conductivity ($κ_\text{L}$) by 20\% of its unstrained value, owing to the increased anharmonicity and resulting increase in the intrinsic phonon scattering rates. The hydrostatic pressure induced increase in power factor (S$^{2}$$σ$) and the decrease in $κ_\text{L}$ act in unison to result in a substantial improvement in the overall thermoelectric performance (zT) of ML-MoS$_2$. At 900 K with an external pressure of 25 GPa, zT values of 1.63 and 1.21 are obtained for electron and hole doping, respectively, which are significantly higher compared to the zT values at zero pressure. For the implementation in a thermoelectric module where both n-type and p-type legs should be preferably made of the same material, the concomitant increase in zT of ML-MoS$_2$ for both types of doping with hydrostatic pressure can be highly beneficial.

cond-mat.mtrl-sci↗
arXiv2023

Strain Driven Anomalous Anisotropic Enhancement in the Thermoelectric Performance of monolayer MoS$_{2}$

First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and phononic transport properties, under two anisotropic uniaxial strains along the armchair (AC) and zigzag (ZZ) directions, have been explored in detail. Considering the intrinsic carrier-phonon scattering, we found that the charge carrier mobility ($μ$) and relaxation time ($τ$) increase remarkably for strains along the ZZ direction. Concomitantly, strain along the ZZ direction significantly reduces the lattice thermal conductivity ($κ_\text{L}$) of ML-MoS$_2$. The combined effect of shortened phonon relaxation time and group velocity, and the reduced Debye temperature is found to be the driving force behind the lowering of $κ_\text{L}$. The large reduction in $κ_\text{L}$ and increase in $τ$, associated with the strains along the ZZ direction, act in unison to result in enhanced efficiency and hence, improved thermoelectric performance. Nearly $150\%$ enhancement in the thermoelectric efficiency can be achieved with the optimal doping concentration. We, therefore, highlight the significance of in-plane tensile strains, in general, and strains along the ZZ direction, in particular, in improving the thermoelectric performance of ML-MoS$_2$.

cond-mat.mtrl-sci↗
arXiv2022

Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs

Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) depending on the van der Waals (vdW) dispersion approximation used. These studies are unable to explain the main experimental results, c-BN is stable, the relative stability order and the large energy difference between h-BN and c-BN (greater than 150 meV/formula unit). In this study, we introduce contributions from electron-phonon interactions (EPI) to the total energy of BN polymorphs. This clearly establishes c-BN is the stable polymorph irrespective of the vdW approximation. Only by including EPI contributions do the ab initio results match, for the first time, the main experimental results mentioned above. The EPI contribution to the total energy is strongly sensitive to chemical bonding (approximately twice in $sp^2$-bonded layered over $sp^3$-bonded polymorphs) and to crystal structure. The crucial role of EPI contributions is seen in $sp^2$-bonded layered BN polymorphs where it is greater than the vdW contribution. Given that h-BN is a prototype layered material, in bulk or 2D form, our results have a broader relevance, that is, including EPI correction, along with vdW approximation, is vital for the study of energetics in layered materials.

cond-mat.mtrl-sci↗
arXiv2022

A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications

In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY$_p$Y$^\prime_{1-p}$S (Y, Y$^\prime$ = V, Cr, Mn, Fe, Co, Ni and $\mathit{p}$ = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 $\%$ spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe$_{0.5}$Mn$_{0.5}$S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.

cond-mat.mtrl-sci↗
arXiv2021

Self Doping for Synergistically Tuning the Electronic and Thermal Transport Coefficients in n-type Half-Heuslers

Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change in the content of Y-site atoms (by ~3-12.5% i.e., m =0.03, 0.125 in ZrY(1+m)Z) leads to drastic lowering in the lattice thermal conductivity (kL) by more than 65-80% in many of these compounds. The present work aims at exploring the possibility of maximizing the electronic transport scenario after achieving the low kL limit in these compounds. By taking into account the full anharmonicity of the lattice dynamics, Boltzmann transport calculations are performed under the framework of density functional theory. Our results show that these excess atoms present in the vacant lattice site induce scattering by acting either as a rattling mode or by hybridizing with the acoustic modes of the host depending upon their mass and bonding chemistry, respectively. Furthermore, the introduction of these scattering centers may lead to the formation of a defect mid-gap state in the electronic band structure (detrimental for electronic transport) or lead to light doping of the host compound. The latter is found to be particularly conducive for attaining synergy in both thermal as well as electronic transport.

cond-mat.mtrl-sci↗
arXiv2020

A high throughput search of efficient thermoelectric half-Heusler compounds

Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups in the periodic table viz. X$_{p}$X$'_{1-p}$Y$_{q}$Y$'_{1-q}$Z$_{r}$Z$'_{1-r}$ (with X, X$'$= Ti, Zr, Hf, Y, Y$'$ = Ni, Pd, Pt and Z, Z$'$ = Ge, Sn, Pb and p, q, r = 0, 0.25, 0.75 and 1) via various stoichiometric isoelectronic elemental substitution at the X, Y and Z sites respectively is investigated. Intelligent filters are employed at each step of our high throughput density functional theory calculations to filter compounds with improved figure of merit. While confirming several known results, the calculations also reveal unknown pathways to improve the thermoelectric performance of the compound class. The 50% X as well as Z site substitution of the parent Heusler individually are found to marginally enhance the power factor for both the $p$- and $n$-type doping, while leading to considerable enhancement in the figure of merit (by $\sim$24 %) specifically due to lowering of the lattice thermal conductivity because of increase in lattice disorder in approximately the same cell volume. Furthermore, the present study confirms the experimental scenario that Y site substitution does not lead to enhancement of the powerfactor because of the breaking of band degeneracies at the high symmetry points. This work will serve as a consolidated cost effective guideline for experimentalist working with this compound class on enhancing the powerfactor and figure of merit of the compositions.

cond-mat.mtrl-sci↗
arXiv2020

Accretion disks around the Gibbons-Maeda-Garfinkle-Horowitz-Strominger charged black holes

It seems surprising that the emissivity properties of the accretion disk (\textit{à la} Page and Thorne) surrounding the Gibbons-Maeda-Garfinkle-Horowitz-Strominger (GMGHS) black holes of heterotic string theory have not yet been studied. To fill this gap in the literature, we study the emissivity properties of the thin accretion disks around these black holes both in the Einstein and in the string frame using the Page-Thorne model. For illustration, we choose as a toy model a stellar-sized spherically symmetric black hole and find that, while the emissivity properties do not significantly differ from those of Reissner-Nordström and Schwarzschild black holes, they remarkably differ at GMGHS extreme limits corresponding to naked singularity and wormhole at higher frequencies. These differences provide a novel way to speculatively conclude about different types of objects from the observational point of view.

gr-qc↗
arXiv2017

Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking

The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied as function of filling the cages with K and Ba atoms using density-functional theory. Our analysis reveals the relevance of structural disorder, geometric relaxation, electronic saturation, as well as vibrational and configurational entropy. In the Si clathrates we find that vacancies are unstable, but very differently, in Ge clathrates up to three vacancies per unit cell can be stabilized. This contrasting behavior is largely driven by the different energy gain on populating the electronic vacancy states, which originates from the different degree of localization of the valence orbitals of Si and Ge. This also actuates a qualitatively different atomic relaxation of the framework.

cond-mat.mtrl-sci↗