arXiv subjects

Guru Khalsa

Publications and source records attributed to Guru Khalsa.

At least 19 recordsLinked to original sources

arXiv2026

Universal unconventional responses controlled by ferroaxial order

Ferroaxial materials are an emerging class of ferroic materials that, in contrast to ferromagnets and ferroelectrics, are fully robust against stray fields, making them ideally suited for data storage and other nonvolatile applications. However, detection of the ferroaxial state remains challenging, as ferroaxiality does not manifest directly through a measurable macroscopic electric polarization or magnetization, and probes are mostly limited to optical methods. Here, we theoretically establish that ferroaxial order universally generates unconventional components of responses to external stimuli, such as the spin Hall effect, magneto-Seebeck effect, or Faraday effect, across a broad range of linear and nonlinear transport, optical and equilibrium phenomena. These unconventional responses are always directly coupled to ferroaxial order and can distinguish ferroaxial domains, providing probes of ferroaxial order. This general connection also reveals a largely unexplored class of ferroaxial metals, in which unconventional transport provides a natural probe of ferroaxial order, as demonstrated by our first-principles calculations for representative materials. Our results reveal a fundamentally different way for ferroic order to manifest -- ferroaxiality primarily shows unconventional material responses rather than the directly measurable order parameters, broadening the possibilities of nonvolatile ferroic control and flexible device design.

cond-mat.mtrl-sci↗

arXiv2025

Geometric control of the moire twist angle in heterobilayer flakes

We demonstrate a finite twist-angle stabilization mechanism in lattice-mismatched 2D heterobilayers, which results from the geometric alignment between the flake edges and its moire pattern. Using atomistic simulations of graphene on hexagonal boron nitride flakes with diameters of up to $\sim 2500${\AA}, we identify robust metastable angles at $\sim 0.61^\circ$ for armchair and $\sim1.89^\circ$ for zigzag-edged flakes, tunable via in-plane heterostrain. This locking mechanism, which relies on energy barriers that are an order of magnitude larger than those of nearby metastable twist angles, provides a geometric route to precision twist-angle control of two-dimensional heterostructures and to understand the self-orientation of macroscopic flakes.

cond-mat.mes-hall↗

arXiv2025

Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions

We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role played by the $s$ and $p$ orbitals of the apical oxygen atoms in a curious elastic anomaly exhibited by ferroelectric PbTiO$_3$ under applied stress, which has so far gone unexplained. Our technique enables new insights into the chemical origins of the mechanical properties of materials, or any property given by an energy derivative.

cond-mat.mtrl-sci↗

arXiv2025

Lattice-induced spin dynamics in Dirac magnet CoTiO3

Spin-lattice coupling is crucial for understanding the spin transport and dynamics for spintronics and magnonics applications. Recently, cobalt titanate (CoTiO3), an easy-plane antiferromagnet, has been found to host axial phonons with a large magnetic moment, which may originate from spin-lattice coupling. Here, we investigate the effect of light-driven lattice dynamics on the magnetic properties of CoTiO3 using time-resolved spectroscopy with a THz pump and a magneto-optic probe. We found resonantly driven Raman active phonons, phonon-polariton-induced excitation of the antiferromagnetic magnons, and a slow increase in the polarization rotation of the probe, all indicating symmetry breaking that is not intrinsic to the magnetic space group. The temperature dependence confirmed that the observed spin dynamics is related to the magnetic order, and we suggest surface effects as a possible mechanism. Our results of THz-induced spin-lattice dynamics signify that extrinsic symmetry breaking may contribute strongly and unexpectedly to light-driven phenomena in bulk complex oxides.

cond-mat.mtrl-sci↗

arXiv2025

Optical control of the moir\'e twist angle

In this theoretical work, we propose an all-optical method for fast, precise manipulation of two-dimensional multilayers by transferring orbital angular momentum from phase-structured light (e.g. vortex beams) to a 2D material flake. We model the light-matter interaction, analyze the twist dynamics, and develop a phase diagram for optical twists by mapping the system onto an impulsively forced nonlinear pendulum. Our findings reveal rich dynamical responses spanning single- and multi-pulse twist angle control to (quasi)stable dynamical trajectories, and suggest a pathway for all-optical measurement of the twist potential energy. Aided by classical potential estimates for the interlayer energy and numerical simulation, we demonstrate the feasibility of this approach with hexagonal boron nitride bilayers and extend the results to dichalcogenides with first-principles calculations. These results can be generalized to other 2D multilayers, paving the way for scalable and customizable moir\'e electronics and photonics.

cond-mat.mtrl-sci↗

arXiv2024

Picosecond expansion in LaAlO3 resonantly driven by infrared-active phonons

We investigate the ultrafast structural dynamics of LaAlO3 thin films driven by short mid-infrared laser pulses at 20 THz. Time-resolved X-ray diffraction reveals an immediate lattice expansion and an acoustic breathing mode of the film. First-principles theory and a spring-mass model identify the direct coupling between coherently driven infrared-active phonons and strain as the underlying mechanism. Time-resolved optical birefringence measurements confirm that the amplitude of this acoustic mode scales linearly with the pump fluence, which agrees with the theory. Furthermore, time-resolved X-ray diffuse scattering indicates that THz excitation enhances crystallinity by inducing a non-thermal increase in structural symmetry originating from preexisting defects. These findings highlight the potential of a multimodal approach-combining time-resolved X-ray and optical measurements and first-principles theory-to elucidate and control structural dynamics in nanoscale materials.

cond-mat.mtrl-sci↗

arXiv2023

Optical Control of Ferroaxial Order

Materials that exhibit ferroaxial order hold potential for novel multiferroic applications. However, in pure ferroaxials, domains are not directly coupled to stress or static electric field due to their symmetry, limiting the ability to pole and switch between domains -- features required for real-world applications. Here we propose a general approach to selectively condense and switch between ferroaxial domains with light. We show that circularly polarized light pulses on resonance with infrared-active phonons manifest helicity-dependent control over ferroaxial domains. Nonlinear contributions to the lattice polarizability play an essential role in this phenomenon. We illustrate the feasibility of our approach using first-principle calculations and dynamical simulations for the archetypal ferroaxial material RbFe(MoO$_4$)$_2$. Our results are discussed in the context of future pump-probe optical experiments, where polarization, carrier frequency, and fluence threshold are explored.

cond-mat.mtrl-sci↗

arXiv2023

Phonon-Mediated Third-Harmonic Generation in Diamond

We observe strongly anisotropic third-harmonic generation mediated by resonant sum-frequency driving of Raman phonons with THz light, extending light-induced dual control of structural and optical properties in solids. Either strong enhancement or strong suppression of the third harmonic covering six orders of magnitude can be achieved, a result of interference between purely electronic and phonon-mediated contributions to the polarization field. These findings enrich capabilities for tailoring nonlinear optics via phononics and for the spectroscopy of crystalline structural dynamics.

physics.optics↗

arXiv2023

Coherent control of the translational and point group symmetries of crystals with light

We use theory and first-principles calculations to explore mechanisms for control of the translational and point group symmetries of crystals in ultrafast optical experiments. We focus in particular on mechanisms that exploit anharmonic (biquadratic) lattice couplings between a driven infrared-active phonon mode and other modes at arbitrary wave vector, which are always allowed by symmetry in any space group. We use Floquet theory to develop a general phase diagram depicting the various dynamical regimes accessible to materials, with simulated dynamics to illustrate how the biquadratic coupling changes materials structure depending on both extrinsic factors (light pulse characteristics) and intrinsic materials parameters (phonon frequencies, phonon coupling strengths). We use our phase diagram, in conjunction with density functional theory calculations, both to suggest experiments to reveal hidden structural order in perovskite KTaO$_3$, and to provide additional insights into recently reported experiments on SrTiO$_3$ and LiNbO$_3$.

cond-mat.mtrl-sci↗

arXiv2023

Picosecond volume expansion drives a later-time insulator-metal transition in a nano-textured Mott Insulator

Technology moves towards ever faster switching between different electronic and magnetic states of matter. Manipulating properties at terahertz rates requires accessing the intrinsic timescales of electrons (femtoseconds) and associated phonons (10s of femtoseconds to few picoseconds), which is possible with short-pulse photoexcitation. Yet, in many Mott insulators, the electronic transition is accompanied by the nucleation and growth of percolating domains of the changed lattice structure, leading to empirical time scales dominated by slow coarsening dynamics. Here, we use time-resolved X-ray diffraction and reflectivity measurements to investigate the photoinduced insulator-to-metal transition in an epitaxially strained thin film Mott insulator Ca2RuO4. The dynamical transition occurs without observable domain formation and coarsening effects, allowing the study of the intrinsic electronic and lattice dynamics. Above a fluence threshold, the initial electronic excitation drives a fast lattice rearrangement, followed by a slower electronic evolution into a metastable non-equilibrium state. Microscopic calculations based on time-dependent dynamical mean-field theory and semiclassical lattice dynamics within a recently published equilibrium energy landscape picture explain the threshold-behavior and elucidate the delayed onset of the electronic phase transition in terms of kinematic constraints on recombination. Analysis of satellite scattering peaks indicates the persistence of a strain-induced nano-texture in the photoexcited film. This work highlights the importance of combined electronic and structural studies to unravel the physics of dynamic transitions and elucidates the role of strain in tuning the timescales of photoinduced processes.

cond-mat.str-el↗

arXiv2021

Tight-Binding Bandstructure of $\beta-$ and $\alpha-$ phase Ga$_2$O$_3$ and Al$_2$O$_3$

Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field, high-frequency, and high-temperature electronics and visible and ultraviolet photonics. A minimal tight-binding model is developed to reproduce the first-principles electronic structures of the $\beta-$ and $\alpha-$ phases of Ga$_2$O$_3$ and Al$_2$O$_3$ throughout their reciprocal spaces. Accurately reproducing the bandgap, orbital character, and effective mass and high-energy features of the conduction band, this compact model will assist in the investigation and design of the electrical and optical properties of bulk materials, devices, and quantum confined heterostructures.

cond-mat.mes-hall↗

arXiv2021

A Strategy to Identify Materials Exhibiting a Large Nonlinear Phononics Response: Tuning the Ultrafast Structural Response of LaAlO$_3$ with Pressure

We use theory and first-principles calculations to investigate how structural changes induced by ultrafast optical excitation of infrared-active phonons change with hydrostatic pressure in LaAlO$_3$. Our calculations show that the observed structural changes are sensitive to pressure, with the largest changes occurring at pressures near the boundary between the cubic perovskite and rhombohedral phases. We rationalize our findings by defining a figure of merit that depends only on intrinsic materials quantities, and show that the peak response near the phase boundary is dictated by different microscopic materials properties depending on the particular phonon mode being excited. Our work demonstrates how it is possible to systematically identify materials that may exhibit particularly large changes in structure and properties due to optical excitation of infrared-active phonons.

cond-mat.mtrl-sci↗

arXiv2021

Spin-Phonon Interaction in Yttrium Iron Garnet

Spin-phonon interaction is an important channel for spin and energy relaxation in magnetic insulators. Understanding this interaction is critical for developing magnetic insulator-based spintronic devices. Quantifying this interaction in yttrium iron garnet (YIG), one of the most extensively investigated magnetic insulators, remains challenging because of the large number of atoms in a unit cell. Here, we report temperature-dependent and polarization-resolved Raman measurements in a YIG bulk crystal. We first classify the phonon modes based on their symmetry. We then develop a modified mean-field theory and define a symmetry-adapted parameter to quantify spin-phonon interaction in a phonon-mode specific way for the first time in YIG. Based on this improved mean-field theory, we discover a positive correlation between the spin-phonon interaction strength and the phonon frequency.

cond-mat.mes-hall↗

arXiv2021

Momentum-resolved electronic band structure and offsets in an epitaxial NbN/GaN superconductor/semiconductor heterojunction

The electronic structure of heterointerfaces play a pivotal role in their device functionality. Recently, highly crystalline ultrathin films of superconducting NbN have been integrated by molecular beam epitaxy with the semiconducting GaN. We use soft X-ray angle-resolved photoelectron spectroscopy to directly measure the momentum-resolved electronic band structures for both NbN and GaN constituents of this Schottky heterointerface, and determine their momentum-dependent interfacial band offset as well as the band-bending profile into GaN. We find, in particular, that the Fermi states in NbN are aligned against the band gap in GaN, which excludes any significant electronic cross-talk of the superconducting states in NbN through the interface to GaN. We support the experimental findings with first-principles calculations for bulk NbN and GaN. The Schottky barrier height obtained from photoemission is corroborated by electronic transport and optical measurements. The momentum-resolved understanding of electronic properties elucidated by the combined materials advances and experimental methods in our work opens up new possibilities in systems where interfacial states play a defining role.

cond-mat.mtrl-sci↗

arXiv2020

An unexplored MBE growth mode reveals new properties of superconducting NbN

Accessing unexplored conditions in crystal growth often reveals remarkable surprises and new regimes of physical behavior. In this work, performing molecular beam epitaxy of the technologically important superconductor NbN at temperatures greater than 1000$^\circ$C, higher than in the past, is found to reveal persistent RHEED oscillations throughout the growth, atomically smooth surfaces, normal metal resistivities as low as 37$μΩ$-cm and superconducting critical temperatures in excess of 15 K. Most remarkably, a reversal of the sign of the Hall coefficient is observed as the NbN films are cooled, and the high material quality allows the first imaging of Abrikosov vortex lattices in this superconductor.

cond-mat.mtrl-sci↗

arXiv2020

Ultrafast control of material optical properties via the infrared resonant Raman effect

The Raman effect -- inelastic scattering of light by lattice vibrations (phonons) -- produces an optical response closely tied to a material's crystal structure. Here we show that resonant optical excitation of IR and Raman phonons gives rise to a Raman scattering effect that can induce giant shifts to the refractive index and induce new optical constants that are forbidden in the equilibrium crystal structure. We complete the description of light-matter interactions mediated by coupled IR and Raman phonons in crystalline insulators -- currently the focus of numerous experiments aiming to dynamically control material properties -- by including a forgotten pathway through the nonlinear lattice polarizability. Our work expands the toolset for control and development of new optical technologies by revealing that the absorption of light within the terahertz gap can enable control of optical properties of materials over a broad frequency range.

cond-mat.mtrl-sci↗

arXiv2020

Majorana Zero Modes in Cylindrical Semiconductor Quantum Wire

We study Majorana zero modes properties in cylindrical cross-section semiconductor quantum wires based on the $k \cdot p$ theory and a discretized lattice model. Within this model, the influence of disorder potentials in the wire and amplitude and phase fluctuations of the superconducting order-parameter are discussed. We find that for typical wire geometries, pairing potentials, and spin-orbit coupling strengths, coupling between quasi-one-dimensional sub-bands is weak, low-energy quasiparticles near the Fermi energy are nearly completely spin-polarized, and the number of electrons in the active sub-bands of topological states is small.

cond-mat.mes-hall↗

arXiv2019

The New Nitrides: Layered, Ferroelectric, Magnetic, Metallic and Superconducting Nitrides to Boost the GaN Photonics and Electronics Eco-System

The nitride semiconductor materials GaN, AlN, and InN, and their alloys and heterostructures have been investigated extensively in the last 3 decades, leading to several technologically successful photonic and electronic devices. Just over the past few years, a number of new nitride materials have emerged with exciting photonic, electronic, and magnetic properties. Some examples are 2D and layered hBN and the III-V diamond analog cBN, the transition metal nitrides ScN, YN, and their alloys (e.g. ferroelectric ScAlN), piezomagnetic GaMnN, ferrimagnetic Mn4N, and epitaxial superconductor/semiconductor NbN/GaN heterojunctions. This article reviews the fascinating and emerging physics and science of these new nitride materials. It also discusses their potential applications in future generations of devices that take advantage of the photonic and electronic devices eco-system based on transistors, light-emitting diodes, and lasers that have already been created by the nitride semiconductors.

cond-mat.mtrl-sci↗