arXiv subjects

H. R. Krishnamurthy

Publications and source records attributed to H. R. Krishnamurthy.

At least 19 recordsLinked to original sources

arXiv2025

Atomic relaxation and flat bands in strain-engineered transition metal dichalcogenide bilayer moiré systems

Strain-induced lattice mismatch leads to moiré patterns in homobilayer transition metal dichalcogenides (TMDs). We investigate the structural and electronic properties of such strained moiré patterns in TMD homobilayers. The moiré patterns in strained TMDs consist of several stacking domains which are separated by tensile solitons. Relaxation of these systems distributes the strain unevenly in the moiré superlattice, with the maximum strain energy concentrating at the highest energy stackings. The order parameter distribution shows the formation of aster topological defects at the same sites. In contrast, twisted TMDs host shear solitons at the domain walls, and the order parameter distribution in these systems shows the formation of vortex defects. The strained moiré systems also show the emergence of several well-separated flat bands at both the valence and conduction band edges, and we observe a significant reduction in the band gap. The flat bands in these strained moiré superlattices provide platforms for studying the Hubbard model on a triangular lattice as well as the ionic Hubbard model on a honeycomb lattice. Furthermore, we study the localization of the wave functions corresponding to these flat bands. The wave functions localize at different stackings compared to twisted TMDs, and our results are in excellent agreement with spectroscopic experiments.

cond-mat.mtrl-sci↗

arXiv2025

Emergent Rashba spin-orbit coupling in bulk gold with buried network of nanoscale interfaces

The Rashba effect, which plays a crucial role in fundamental materials physics and potential spintronics applications, has been engineered in diverse systems, including semiconductor quantum wells, oxide heterostructures, metallic surfaces, topological insulators, ferroelectrics, etc. However, generating it in systems that preserve bulk inversion symmetry (BIS), for example, in bulk metals, has not been possible so far. We demonstrate a unique strategy to introduce and tune Rashba spin-orbit interaction (SOI) to unprecedented magnitudes in inversion-symmetric solids, by incorporating ultra-small silver nanoparticles in bulk gold. The near-identical lattice constants of Ag and Au allowed dense packing of the Ag/Au hetero-interfaces without compromising the global BIS. By varying the density of embedded nanoparticles, we generate Rashba SOI in a bulk metal with a coupling strength of ~15 meV.Angstrom, higher than any known system preserving BIS globally, and up to ~20 times increase in the spin-orbit scattering rate. We argue that the combined effect of charge-transfer at the interfaces and polaronic localization enhances the SOI.

cond-mat.mes-hall↗

arXiv2025

Double excitations in molecules

Double excitations in organic molecules have garnered significant interest as a result of their importance in singlet fission and photophysics. These excitations play a crucial role in understanding the photoexcitation processes in polyenes. To describe photoexcited states with both single and double excitation character, we use a first-principles many-body theory that combines the GW / Bethe-Salpeter equation and the configuration interaction (CI) methods. Specifically, we develop and employ two CI-based methods: screened configuration interaction singles and doubles (scrCISD) and screened configuration interaction singles with perturbative doubles (scrCIS(D)), applied to an effective many-body Hamiltonian that incorporates screening. We apply these methods to Thiel's set of molecules, which exhibit excited states predominantly characterized by single excitations with a partial double excitation character. Our results indicate that the scrCISD method systematically underestimates the excitation energies compared to the best theoretical estimates, while the scrCIS(D) method shows good agreement with these estimates. Furthermore, we used the scrCISD method to calculate the binding energies of the dominantly doubly excited correlated triplet pair states, $\mathrm{TT^1}$, in pentacene dimers, finding that the $\mathrm{TT^1}$ binding energies agree well with empirical calculations.

physics.chem-ph↗

arXiv2025

Symmetries in zero and finite center-of-mass momenta excitons

We present a symmetry-based framework for the analysis of excitonic states, incorporating both time-reversal and space-group symmetries. We demonstrate the use of time-reversal and space-group symmetries to obtain exciton eigenstates at symmetry-related center-of-mass momenta in the entire Brillouin zone from eigenstates calculated for center-of-mass momenta in the irreducible Brillouin zone. Furthermore, by explicitly calculating the irreducible representations of the little groups, we classify excitons according to their symmetry properties across the Brillouin zone. Using projection operators, we construct symmetry-adapted linear combinations of electron-hole product states, which block diagonalize the Bethe-Salpeter equation (BSE) Hamiltonian at both zero and finite exciton center-of-mass momenta. This enables a transparent organization of excitonic states and provides direct access to their degeneracies, selection rules, and symmetry-protected features. As a demonstration, we apply this formalism to monolayer MoS$_2$, where the classification of excitonic irreducible representations and the block structure of the BSE Hamiltonian show excellent agreement with compatibility relations derived from group theory. Beyond this material-specific example, the framework offers a general and conceptually rigorous approach to the symmetry classification of excitons, enabling significant reductions in computational cost for optical spectra, exciton-phonon interactions, and excitonic band structure calculations across a wide range of materials.

cond-mat.mtrl-sci↗

arXiv2025

Periodic Drive Induced Half-Metallic Phase in Insulators and Correlated Metals

Non-equilibrium control of electronic properties in condensed matter systems can result in novel phenomena. In this work, we provide a novel non-equilibrium route to realize half-metallic phases. We explore the periodically driven Hubbard model on a bipartite lattice and demonstrate that a periodic drive can transform a weakly interacting metal into a ferrimagnetic half-metal. We consider a Fermi-Hubbard model with only nearest-neighbour hopping and stabilize the elusive phase simply by driving the site potentials periodically. The drive induces staggered second and third-neighbor hopping and a staggered potential between two sublattices in the Floquet Hamiltonian, whose ground state is explored in this work. Close to the dynamical freezing point, due to the suppression of nearest neighbor hopping in the driven system, an effective enhancement of various terms in the Floquet Hamiltonian, including the e-e interactions, occurs. This helps in stabilizing a broad ferrimagnetic half-metallic phase for a wide range of system parameters. The half-metallic phase achieved in the presence of high drive frequency should be stable for exponentially large time scales in drive frequency and could be perpetually stable beyond a strong enough drive amplitude owing to dynamical freezing. It can hence have potential applications in stable spintronics and other upcoming quantum technologies.

cond-mat.str-el↗

arXiv2025

Theoretical description of atomtronic Josephson junctions in an optical lattice

Experimental realizations of ``atomtronic" Josephson junctions have recently been created in annular traps in relative rotation with respect to potential barriers that generate the weak links. If these devices are additionally subjected to an optical lattice potential, then they can incorporate strong-coupling Mott physics within the design, which can modify the behavior and can allow for interesting new configurations of barriers and of superfluid flow patterns. We examine theoretically the behavior of a Bose superfluid in an optical lattice in the presence of an annular trap and a barrier across the annular region which acts as a Josephson junction. As the superfluid is rotated, circulating super-currents appear. Beyond a threshold superfluid velocity, phase slips develop, which generate vortices. We use a finite temperature strong-coupling expansion about the mean-field solution of the Bose Hubbard model to calculate various properties of such devices. In addition, we discuss some of the rich behavior that can result when there are Mott regions within the system.

cond-mat.quant-gas↗

arXiv2024

Electric field tunable superconductivity with competing orders in twisted bilayer graphene near magic-angle

Superconductivity (SC) in twisted bilayer graphene (tBLG) has been explored by varying carrier concentrations, twist angles, and screening strength, with the aim of uncovering its origin and possible connections to strong electronic correlations in narrow bands and various resulting broken symmetries. However, the link between the tBLG band structure and the onset of SC and other orders largely remains unclear. In this study, we address this crucial gap by examining in-situ band structure tuning of a near magic-angle ($θ\approx0.95^\circ$) tBLG device with displacement field ($D$) and reveal remarkable competition between SC and other broken symmetries. At zero $D$, the device exhibits superconducting signatures without the resistance peak at half-filling, a characteristic signature with a strong electronic correlation. As $D$ increases, the SC is suppressed, accompanied by the appearance of a resistance peak at half-filling. Hall density measurements reveal that at zero $D$, SC arises around the van Hove singularity (vHs) from an isospin or spin-valley unpolarized band. At higher $D$, the suppression of SC coincides with broken isospin symmetry near half-filling with lifted degeneracy ($g_d \sim 2$). Additionally, as the SC phase becomes weaker with $D$, vHs shifts to higher fillings, highlighting the modification of the underlying band structure with the applied electric field. These findings, with recent theoretical study on SC in tBLG, highlight the competition, rather being connected concomitantly, between SC and other orders promoted by broken symmetries.

cond-mat.mes-hall↗

arXiv2024

Possibilities for enhanced electron-phonon interactions and high-$T_c$ superconductivity in engineered bimetallic nano-structured superlattices

We explore theoretically the properties of engineered bimetallic nano-structured superlattices where an array of nano-clusters of a simple (single band) metal are embedded periodically inside another simple metal with a different work function. The exploration is done using a simplified tight-binding model with Coulomb interactions included, as well as density functional theory. Taking arrays of "Ag" clusters of fixed sizes and configurations (when unrelaxed) embedded periodically in an "Au" matrix as an example, we show that a significant enhancement of electron-phonon interactions ensues, implying possibilities for high-$T_c$ superconductivity. The enhancement stems from a strong coupling, via Coulomb interactions, between the dipolar charge distribution that forms at the Au-Ag interfaces and the breathing and other modes of vibration of the light Ag atoms caged inside the heavier Au matrix. The interface dipoles form because of the interplay between the mismatch of the local potential seen by the conduction electrons localised in Wannier orbitals at the Ag and Au sites (the Ag sites being slightly repulsive relative to the Au sites) and the (long-range) Coulomb repulsion between electrons occupying these Wannier orbitals. We also discuss the DC transport in such systems.

cond-mat.mes-hall↗

arXiv2024

Phonon Linewidths in Twisted Bilayer Graphene near Magic Angle

We present a computational study of the phonon linewidths in twisted bilayer graphene arising from electron-phonon interactions and anharmonic effects. The electronic structure is calculated using distance-dependent transfer integrals based on the atomistic Slater-Koster tight-binding formalism, including electron-electron interactions treated at the Hartree level, and the phonons are calculated using classical force fields. These ingredients are used to calculate the phonon linewidths arising from electron-phonon interactions. Furthermore, anharmonic effects on the linewidths are computed using the mode-projected velocity autocorrelation function obtained from classical molecular dynamics. We predict a moiré potential induced splitting of this mode, which arises due to contributions from high symmetry stacking regions. Our findings show that both electron-phonon and anharmonic effects have a significant impact on the linewidth of the Raman active G mode near the magic angle.

cond-mat.mes-hall↗

arXiv2024

Engineering ultra-strong electron-phonon coupling and nonclassical electron transport in crystalline gold with nanoscale interfaces

Electrical resistivity in good metals, particularly noble metals such as gold (Au), silver (Ag), or copper, increases linearly with temperature ($T$) for $T > Θ_{\mathrm{D}}$, where $Θ_{\mathrm{D}}$ is the Debye temperature. This is because the coupling ($λ$) between the electrons and the lattice vibrations, or phonons, in these metals is rather weak with $λ\sim 0.1-0.2$, and a perturbative analysis suffices to explain the $T$-linear electron-phonon scattering rate. In this work, we outline a new nanostructuring strategy of crystalline Au where this foundational concept of metallic transport breaks down. We show that by embedding a distributed network of ultra-small Ag nanoparticles (AgNPs) of radius $\sim1-2$ nm inside a crystalline Au shell, an unprecedented enhancement in the electron-phonon interaction, with $λ$ as high as $\approx 20$, can be achieved. This is over hundred times that of bare Au or Ag, and ten times larger than any known metal. With increasing AgNP density, the electrical resistivity deviates from $T$-linearity, and approaches a saturation to the Mott-Ioffe-Regel scale $ρ_{\mathrm{MIR}}\sim h a /e^2$ for both disorder ($T\to 0$) and phonon ($T \gg Θ_{\mathrm{D}}$)-dependent components of resistivity (here, $a=0.3$~nm, is the lattice constant of Au). This giant electron-phonon interaction, which we suggest arises from the coulomb interaction-induced coupling of conduction electrons to the localized phonon modes at the buried Au-Ag hetero-interfaces, allows experimental access to a regime of nonclassical metallic transport that has never been probed before.

cond-mat.mes-hall↗

arXiv2024

Controlling Umklapp scattering in bilayer graphene moir'e superlattice

In this Letter, we present experimental findings on electron-electron scattering in a two-dimensional moir'e heterostructure with tunable Fermi wave vector, reciprocal lattice vector, and band gap. We achieve this in high-mobility aligned heterostructures of bilayer graphene (BLG) and hBN. Around half-filling, the primary contribution to the resistance of BLG/hBN aligned superlattices arises from electron-electron Umklapp (Uee) scattering, making the resistance of graphene/hBN moir'e devices significantly larger than that of non-aligned devices (where Uee is forbidden). We quantify the strength of the Uee scattering and find that it follows a universal scaling with Fermi energy and has a non-monotonic dependence on the charge carrier density. The Uee scattering is strongly electric field tunable and affected by layer-polarization of BLG. It has a strong particle-hole asymmetry - the resistance when the chemical potential is in the conduction band is significantly lesser than when it is in the valence band, making the electron-doped regime more practical for potential applications.

cond-mat.mes-hall↗

arXiv2024

Calculation of Gilbert damping and magnetic moment of inertia using torque-torque correlation model within ab initio Wannier framework

Magnetization dynamics in magnetic materials are well described by the modified semiclassical Landau-Lifshitz-Gilbert (LLG) equation, which includes the magnetic damping $α$ and the magnetic moment of inertia $\mathrm{I}$ tensors as key parameters. Both parameters are material-specific and physically represent the time scales of damping of precession and nutation in magnetization dynamics. $α$ and $\mathrm{I}$ can be calculated quantum mechanically within the framework of the torque-torque correlation model. The quantities required for the calculation are torque matrix elements, the real and imaginary parts of the Green's function and its derivatives. Here, we calculate these parameters for the elemental magnets such as Fe, Co and Ni in an ab initio framework using density functional theory and Wannier functions. We also propose a method to calculate the torque matrix elements within the Wannier framework. We demonstrate the effectiveness of the method by comparing it with the experiments and the previous ab initio and empirical studies and show its potential to improve our understanding of spin dynamics and to facilitate the design of spintronic devices.

cond-mat.mtrl-sci↗

arXiv2023

Higher-order Bragg gaps in the electronic band structure of bilayer graphene renormalized by recursive supermoiré potential

This letter presents our findings on the recursive band gap engineering of chiral fermions in bilayer graphene doubly aligned with hBN. By utilizing two interfering moiré potentials, we generate a supermoiré pattern which renormalizes the electronic bands of the pristine bilayer graphene, resulting in higher-order fractal gaps even at very low energies. These Bragg gaps can be mapped using a unique linear combination of periodic areas within the system. To validate our findings, we used electronic transport measurements to identify the position of these gaps as functions of the carrier density and establish their agreement with the predicted carrier densities and corresponding quantum numbers obtained using the continuum model. Our work provides direct experimental evidence of the quantization of the area of quasi-Brillouin zones in supermoiré systems. It fills essential gaps in understanding the band structure engineering of Dirac fermions by a recursive doubly periodic superlattice potential.

cond-mat.mes-hall↗

arXiv2022

Exciton fine structure in twisted transition metal dichalcogenide heterostructures

Moiré superlattices of transition metal dichalcogenide (TMD) heterostructures give rise to rich excitonic phenomena associated with the interlayer twist angle and induced changes in the involved quantum states. Theoretical calculations of excitons in such systems are typically based on model moiré potentials to mitigate the computational cost. However, an ab initio understanding of the electron-hole coupling dominating the excitations is crucial to realize the twist-induced modifications of the optical selection rules. In this work we use many-body perturbation theory to compute and analyze the relation between twist angle and exciton properties in twisted TMD heterostructures. We present a general approach for unfolding excitonic states from the moiré Brillouin zone onto the Brillouin zones of the separate layers. Applying this method to a twisted MoS$_2$/MoSe$_2$ bilayer, we find that the optical excitation spectrum is dominated by mixed transitions between electrons and holes with different momenta in the separate monolayers, leading to unexpected and angle-dependent hybridization between interlayer and intralayer excitons. Our findings offer a design pathway for tuning exciton layer-localization in TMD heterostructures as a function of twist angle.

cond-mat.mtrl-sci↗

arXiv2022

Moiré induced topology and flat bands in twisted bilayer WSe$_2$: A first-principles study

We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe$_2$. Flat bands, well separated in energy, emerge at the band edges for twist angles ($θ$) near 0$^{\circ}$ and 60$^{\circ}$. For $θ$ near 0$^{\circ}$, the interlayer hybridization together with a moiré potential determines the electronic structure. The bands near the valence band edge have nontrivial topology, with Chern numbers equal to +1 or $-$1. We propose that the nontrivial topology of the first band can be probed experimentally for twist angles less than a critical angle of 3.5$^{\circ}$. For $θ$ near 60$^{\circ}$, the flattening of the bands arising from the K point of the unit cell Brillouin zone is a result of atomic rearrangements in the individual layers. Our findings on the flat bands and the localization of their wavefunctions for both ranges of $θ$ match well with recent experimental observations.

cond-mat.mtrl-sci↗

arXiv2021

Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers

An important step in understanding the exotic electronic, vibrational, and optical properties of the moiré lattices is the inclusion of the effects of structural relaxation of the un-relaxed moiré lattices. Here, we propose novel structures for twisted bilayer of transition metal dichalcogenides (TMDs). For $θ\gtrsim 58.4^{\circ}$, we show a dramatic reconstruction of the moiré lattices, leading to a trimerization of the unfavorable stackings. We show that the development of curved domain walls due to the three-fold symmetry of the stacking energy landscape is responsible for such lattice reconstruction. Furthermore, we show that the lattice reconstruction notably changes the electronic band-structure. This includes the occurrence of flat bands near the edges of the conduction as well as valence bands, with the valence band maximum, in particular, corresponding to localized states enclosed by the trimer. We also find possibilities for other complicated, entropy stabilized, lattice reconstructed structures.

cond-mat.mtrl-sci↗

arXiv2020

Unconventional superconductivity in a strongly correlated band-insulator without doping

We present a novel route for attaining unconventional superconductivity (SC) in a strongly correlated system without doping. In a simple model of a correlated band insulator (BI) at half-filling we demonstrate, based on a generalization of the projected wavefunctions method, that SC emerges when e-e interactions and the bare band-gap are both much larger than the kinetic energy, provided the system has sufficient frustration against the magnetic order. As the interactions are tuned, SC appears sandwiched between the correlated BI followed by a paramagnetic metal on one side, and a ferrimagnetic metal, antiferromagnetic (AF) half-metal, and AF Mott insulator phases on the other side.

cond-mat.supr-con↗

arXiv2020

Excess entropy and breakdown of semiclassical description of thermoelectricity in twisted bilayer graphene close to half filling

In moiré systems with twisted bilayer graphene (tBLG), the amplification of Coulomb correlation effects at low twist angles ($θ$) is a result of nearly flat low-energy electronic bands and divergent density of states (DOS) at van Hove singularities (vHS). This not only causes superconductivity, Mott insulating states, and quantum anomalous Hall effect close to the critical (or magic) angle $θ= θ_{c} \approx 1.1^\circ$, but also unconventional metallic states that are claimed to exhibit non-Fermi liquid (NFL) excitations. However, unlike superconductivity and the correlation-induced gap in the DOS, unambiguous signatures of NFL effects in the metallic state remain experimentally elusive. Here we report simultaneous measurement of electrical resistivity ($ρ$) and thermoelectric power ($S$) in tBLG at $θ\approx 1.6^\circ$. We observe an emergent violation of the semiclassical Mott relation in the form of excess $S$ close to half-filling. The excess $S$ ($\approx 2$ $μ$V/K at low temperature $T \sim 10$ K) persists up to $\approx 40$ K, and is accompanied by metallic $T$-linear $ρ$ with transport scattering rate ($τ^{-1}$) of near-Planckian magnitude $τ^{-1} \sim k_{B}T/\hbar$. The combination of non-trivial electrical transport and violation of Mott relation provides compelling evidence of NFL physics intrinsic to tBLG, at small twist angle and half-filling.

cond-mat.mes-hall↗