arXiv subjects

Alexander V. Balatsky

Publications and source records attributed to Alexander V. Balatsky.

At least 55 records · Page 3Linked to original sources

arXiv2021

Dynamically induced magnetism in KTaO$_3$

Dynamical multiferroicity features entangled dynamic orders: fluctuating electric dipoles induce magnetization. Hence, the material with paraelectric fluctuations can develop magnetic signatures if dynamically driven. We identify the paraelectric KTaO$_3$ (KTO) as a prime candidate for the observation of the dynamical multiferroicity. We show that when a KTO sample is exposed to a circularly polarized laser pulse, the dynamically induced ionic magnetic moments are of the order of 5\% of the nuclear magneton per unit cell. We determine the phonon spectrum using ab initio methods and identify T$_{1u}$ as relevant soft phonon modes that couple to the external field and induce magnetic polarization. We also predict a corresponding electron effect for the dynamically induced magnetic moment which is enhanced by several orders of magnitude due to the significant mass difference between electron and ionic nucleus.

cond-mat.mtrl-sci↗

arXiv2020

Dirac node engineering and flat bands in doped Dirac materials

We suggest the tried approach of impurity band engineering to produce flat bands and additional nodes in Dirac materials. We show that surface impurities give rise to nearly flat impurity bands close to the Dirac point. The hybridization of the Dirac nodal state induces the splitting of the surface Dirac nodes and the appearance of new nodes at high-symmetry points of the Brillouin zone. The results are robust and not model dependent: the tight-binding calculations are supported by a low-energy effective model of a topological insulator surface state hybridized with an impurity band. Finally, we address the effects of electron-electron interactions between localized electrons on the impurity site. We confirm that the correlation effects, while producing band hybridization and Kondo effect, keep the hybridized band flat. Our findings open up prospects for impurity band engineering of nodal structures and flat-band correlated phases in doped Dirac materials.

cond-mat.mtrl-sci↗

arXiv2020

Thermal Magnetic Fluctuations of a Ferroelectric Quantum Critical Point

Entanglement of two different quantum orders is of an interest of the modern condensed matter physics. One of the examples is the dynamical multiferroicity, where fluctuations of electric dipoles lead to magnetization. We investigate this effect at finite temperature and demonstrate an elevated magnetic response of a ferroelectric near the ferroelectric quantum critical point (FE QCP). We calculate the magnetic susceptibility of a bulk sample on the paraelectric side of the FE QCP at finite temperature and find enhanced magnetic susceptibility near the FE QCP. We propose quantum paraelectric strontium titanate (STO) as a candidate material to search for dynamic multiferroicity. We estimate the magnitude of the magnetic susceptibility for this material and find that it is detectable experimentally.

cond-mat.mtrl-sci↗

arXiv2020

Finding hidden order in spin models with persistent homology

Persistent homology (PH) is a relatively new field in applied mathematics that studies the components and shapes of discrete data. In this work, we demonstrate that PH can be used as a universal framework to identify phases in spin models, including hidden order such as spin nematic ordering and spin liquids. By converting a small number of spin configurations to barcodes we obtain a descriptive picture of configuration space. Using dimensionality reduction to reduce the barcode space to color space leads to a visualization of the phase diagram.

cond-mat.stat-mech↗

arXiv2020

Proximity-Induced Odd-Frequency Superconductivity in a Topological Insulator

At an interface between a topological insulator (TI) and a conventional superconductor (SC), superconductivity has been predicted to change dramatically and exhibit novel correlations. In particular, the induced superconductivity by an $s$-wave SC in a TI can develop an order parameter with a $p$-wave component. Here we present experimental evidence for an unexpected proximity-induced novel superconducting state in a thin layer of the prototypical TI, Bi$_2$Se$_3$, proximity coupled to Nb. From depth-resolved magnetic field measurements below the superconducting transition temperature of Nb, we observe a local enhancement of the magnetic field in Bi$_2$Se$_3$ that exceeds the externally applied field, thus supporting the existence of an intrinsic paramagnetic Meissner effect arising from an odd-frequency superconducting state. Our experimental results are complemented by theoretical calculations supporting the appearance of such a component at the interface which extends into the TI. This state is topologically distinct from the conventional Bardeen-Cooper-Schrieffer state it originates from. To the best of our knowledge, these findings present a first observation of bulk odd-frequency superconductivity in a TI. We thus reaffirm the potential of the TI-SC interface as a versatile platform to produce novel superconducting states.

cond-mat.supr-con↗

arXiv2020

Ferroelectricity-induced multiorbital odd-frequency superconductivity in SrTiO$_3$

We demonstrate that SrTiO$_3$ can be a platform for observing the bulk odd-frequency superconducting state owing to the multiorbital/multiband nature. We consider a three-orbital tight-binding model for SrTiO$_3$ in the vicinity of a ferroelectric critical point. Assuming an intraorbital spin-singlet $s$-wave superconducting order parameter, it is shown that the odd-frequency pair correlations are generated due to the intrinsic LS coupling which leads to the local orbital mixing. Furthermore, we show the existence of additional odd-frequency pair correlations in the ferroelectric phase, which is induced by an odd-parity orbital hybridization term proportional to the ferroelectric order parameter. We also perform a group theoretical classification of the odd-frequency pair amplitudes based on the fermionic and space group symmetries of the system. The classification table enables us to predict dominant components of the odd-frequency pair correlations based on the symmetry of the normal state Hamiltonian that we take into account. Furthermore, we show that experimental signatures of the odd-parity orbital hybridization, which is an essential ingredient for the ferroelectricity-induced odd-frequency pair correlations, can be observed in the spectral functions and density of states.

cond-mat.supr-con↗

arXiv2020

Giant Grüneisen parameter in a strain-tuned superconducting quantum paraelectric: A consequence of the vanishing ferroelectric phonon energy

Superconductivity and ferroelectricity are typically incompatible because the former needs free carriers, but the latter is usually suppressed by free carriers, unless their concentration is low. In the case of strontium titanate with low carrier concentration, unconventional superconductivity and ferroelectricity were shown to be correlated. Here, we report theoretically and experimentally evaluated Grüneisen parameters whose divergence under tensile stress indicates that the dominant phonon mode that enhances the superconducting order is the ferroelectric transverse soft-mode. This finding rules out all other phonon modes as the main contributors to the enhanced superconductivity in strained strontium titanate. This methodology shown here can be applied to many other quantum materials.

cond-mat.supr-con↗

arXiv2019

Spin wave excitations of magnetic metalorganic materials

The Organic Materials Database (OMDB) is an open database hosting about 22,000 electronic band structures, density of states and other properties for stable and previously synthesized 3-dimensional organic crystals. The web interface of the OMDB offers various search tools for the identification of novel functional materials such as band structure pattern matching and density of states similarity search. In this work the OMDB is extended to include magnetic excitation properties. For inelastic neutron scattering we focus on the dynamical structure factor $S(\mathbf{q},ω)$ which contains information on the excitation modes of the material. We introduce a new dataset containing atomic magnetic moments and Heisenberg exchange parameters for which we calculate the spin wave spectra and dynamic structure factor with linear spin wave theory and atomistic spin dynamics. We thus develop the materials informatics tools to identify novel functional organic and metalorganic magnets.

cond-mat.mtrl-sci↗

arXiv2019

Odd-frequency superconductivity near a magnetic impurity in a conventional superconductor

Superconductor-ferromagnetic heterostructures have been suggested as one of the most promising alternatives of realizing odd-frequency superconductivity. In this work we consider the limit of shrinking the ferromagnetic region to the limit of a single impurity embedded in a conventional superconductor, which gives raise to localized Yu-Shiba-Rusinov (YSR) bound states with energies inside the superconducting gap. We demonstrate that all the sufficient ingredients for generating odd-frequency pairing are present at the vicinity of these impurities. We investigate the appearance of all possible pair amplitudes in accordance with the Berezinskii $SP^{\ast}OT^{\ast} = -1$ rule, being the symmetry under the exchange of spin, spatial, orbital (in our case $O=+1$) and time index, respectively. We study the spatial and frequency dependence of of the possible pairing amplitudes, analyzing their evolution with impurity strength and identifying a reciprocity between different symmetries related through impurity scattering. We show that the odd-frequency spin-triplet pairing amplitude dominates at the critical impurity strength, where the YSR states merge at the middle of the gap, while the even components cancel out close to the impurity. We also show that the spin-polarized local density of states exhibits the same spatial and frequency behavior as the odd-$ω$ spin-triplet component at the critical impurity strength.

cond-mat.supr-con↗

arXiv2019

Layer and orbital interference effects in photoemission from transition metal dichalcogenides

In this work, we provide an effective model to evaluate the one-electron dipole matrix elements governing optical excitations and the photoemission process of single-layer (SL) and bilayer (BL) transition metal dichalcogenides. By utilizing a $\vec{k} \cdot \vec{p}$ Hamiltonian, we calculate the photoemission intensity as observed in angle-resolved photoemission from the valence bands around the $\bar{K}$-valley of MoS$_2$. In SL MoS$_2$ we find a significant masking of intensity outside the first Brillouin zone, which originates from an in-plane interference effect between photoelectrons emitted from the Mo $d$ orbitals. In BL MoS$_2$ an additional inter-layer interference effect leads to a distinctive modulation of intensity with photon energy. Finally, we use the semiconductor Bloch equations to model the optical excitation in a time- and angle-resolved pump-probe photoemission experiment. We find that the momentum dependence of an optically excited population in the conduction band leads to an observable dichroism in both SL and BL MoS$_2$.

cond-mat.mtrl-sci↗

arXiv2019

Momentum-resolved linear dichroism in bilayer MoS$_2$

Inversion-symmetric crystals are optically isotropic and thus naively not expected to show dichroism effects in optical absorption and photoemission processes. Here, we find a strong linear dichroism effect (up to 42.4%) in the conduction band of inversion-symmetric bilayer MoS$_2$, when measuring energy- and momentum-resolved snapshots of excited electrons by time- and angle-resolved photoemission spectroscopy. We model the polarization-dependent photoemission intensity in the transiently-populated conduction band using the semiconductor Bloch equations and show that the observed dichroism emerges from intralayer single-particle effects within the isotropic part of the dispersion. This leads to optical excitations with an anisotropic momentum-dependence in an otherwise inversion symmetric material.

cond-mat.mtrl-sci↗

arXiv2019

Mass fluctuations and absorption rates in Dirac materials sensors

We study the mass fluctuations in gapped Dirac materials by treating the mass-term as both a continuous and discrete random variable. Gapped Dirac materials were proposed to be used as materials for Dark matter sensors. One thus would need to estimate the role of disorder and fluctuations on the interband absorption of dark matter. We find that both continuous and discrete fluctuations across the sample introduce tails (e.g. Lifshitz tails) in the density of states and the interband absorption rate. We estimate the strength of the gap filling and discuss implications of these fluctuations on the performance as sensors for Dark matter detection. The approach used in this work provides a basic framework to model the disorder by any arbitrary mechanism on the interband absorption of Dirac material sensors.

cond-mat.mtrl-sci↗

arXiv2019

First Principles Modeling of Topological Insulators: Structural Optimization and Exchange Correlation Functionals

Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many promising applications that include spintronic devices and quantum computations. It is important to understand and theoretically describe TIs as accurately as possible in order to predict properties. Quantum mechanical approaches, specifically first principles density functional theory (DFT) based methods, have been used extensively to model electronic properties of TIs. Here, we provide a comprehensive assessment of a variety of DFT formalisms and how these capture the electronic structure of TIs. We concentrate on Bi$_2$Se$_3$ and Bi$_2$Te$_3$ as examples of prototypical TI materials. We find that the generalized gradient (GGA) and kinetic density functional (metaGGA) produce displacements increasing the thickness of the TI slab, whereas we see an opposite behavior in DFT computations using LDA. Accounting for van der Waals (vdW) interactions overcomes the apparent over-relaxations and retraces the atomic positions towards the bulk. Based on an intensive computational study, we show that GGA with vdW treatment is the most appropriate method for structural optimization. Electronic structures derived from GGA or metaGGA employing experimental lattice parameters are also acceptable. In this regard, we express a slight preference for metaGGA in terms of accuracy, but an overall preference for GGA due to compensatory improvements in computability in capturing TI behavior.

physics.comp-ph↗

arXiv2019

Band gap prediction for large organic crystal structures with machine learning

Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing number of calculated electronic properties of previously synthesized organic crystal structures. The complexity of the organic crystals contained within the OMDB, which have on average 82 atoms per unit cell, makes this database a challenging platform for machine learning applications. In this paper, the focus is on predicting the band gap which represents one of the basic properties of a crystalline materials. With this aim, a consistent dataset of 12 500 crystal structures and their corresponding DFT band gap are released, freely available for download at https://omdb.mathub.io/dataset. An ensemble of two state-of-the-art models reach a mean absolute error (MAE) of 0.388 eV, which corresponds to a percentage error of 13% for an average band gap of 3.05 eV. Finally, the trained models are employed to predict the band gap for 260 092 materials contained within the Crystallography Open Database (COD) and made available online so that the predictions can be obtained for any arbitrary crystal structure uploaded by a user.

cond-mat.mtrl-sci↗

arXiv2019

Computational search for Dirac and Weyl nodes in $f$-electon antiperovskites

We present the result of an \textit{ab initio} search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy $f$-electron elements in the cation position. Some of the studied compounds have not yet been synthesized experimentally. Our computational approach is based on density functional theory calculations which account for spin-orbit interaction and strong correlations of the $f$-electron atoms. We find several promising candidates among lanthanide antiperovskites which host bulk Dirac states close to the Fermi level. Specifically, our calculations reveal massive three-dimensional Dirac states in materials of the class A$_3$BO, where A=Sm, Eu, Gd, Yb and B=Sn, Pb. In materials with finite magnetic moment, such as Eu$_3$BO (B=Sn, Pb), the degeneracy of the Dirac nodes is lifted, leading to appearance of Weyl nodes.

cond-mat.mtrl-sci↗

arXiv2019

Ubiquity of superconducting domes in BCS theory with finite-range potentials

Based on recent progress in mathematical physics, we present a reliable method to analytically solve the linearized BCS gap equation for a large class of finite-range interaction potentials leading to s-wave superconductivity. With this analysis, we demonstrate that the monotonic growth of the superconducting critical temperature $T_c$ with the carrier density, $n$, predicted by standard BCS theory, is an artifact of the simplifying assumption that the interaction is quasi-local. In contrast, we show that any well-defined non-local potential leads to a "superconducting dome", i.e. a non-monotonic $T_c(n)$ exhibiting a maximum value at finite doping and going to zero for large $n$. This proves that, contrary to conventional wisdom, the presence of a superconducting dome is not necessarily an indication of competing orders, nor of exotic superconductivity. Our results provide a prototype example and guide towards improving ab-initio predictions of $T_c$ for real materials.

cond-mat.supr-con↗

arXiv2019

Odd-frequency superconductivity

This article reviews odd-frequency (odd-w) pairing with focus on superconducting systems. Since Berezinskii introduced the concept of odd frequency order in 1974 it has been viewed as an exotic and rarely occurring in nature. Here, we present a view that the Berezinskii state is in fact a ubiquitous superconducting order that is both non-local and odd in time. It appears under quite general circumstances including in bulk materials, heterostructures and dynamically driven superconducting states. It is therefore important to understand the nature of odd-w pairing. We present the properties of odd-w pairing in bulk materials, including possible microscopic mechanisms, discuss definitions of the odd-w superconducting order parameter, and the unusual Meissner response of odd-frequency superconductors. Next, we present how odd-w pairing is generated in hybrid structures of nearly any sort and focus on its relation to Andreev bound states, spin polarized Cooper pairs, and Majorana states. We overview how odd-w pairing can be applied to non-superconducting systems such as ultracold Fermi gases, Bose-Einstein condensates, and chiral spin-nematics. Due to the growing importance of dynamic orders in quantum systems we also discuss the emergent view that the odd-w state is an example of phase coherent dynamic order. We summarize the recent progress made in understanding the emergence of odd-w states in driven superconducting systems. A more general view of odd-w superconductivity suggests an interesting approach to this state as a realization of the hidden order with inherently dynamic correlations. We overview progress made in this rapidly evolving field and illustrate the ubiquity of the odd-w states and potential for future discoveries of these states in variety of settings. We sum up the general rules/design principles to induce odd-w components using the SPOT rule.

cond-mat.supr-con↗

arXiv2019

Strain-engineered interaction of quantum polar and superconducting phases

Much of the focus of modern condensed matter physics concerns control of quantum phases with examples that include flat band superconductivity in graphene bilayers, the interplay of magnetism and ferroelectricity, and induction of topological transitions by strain. Here we report the first observation of a reproducible and strong enhancement of the superconducting critical temperature, $T_c$, in strontium titanate (SrTiO3) obtained through careful strain engineering of interacting superconducting phase and the polar quantum phase (quantum paraelectric). Our results show a nearly 50% increase in $T_c$ with indications that the increase could become several hundred percent. We have thus discovered a means to control the interaction of two quantum phases through application of strain, which may be important for quantum information science. Further, our work elucidates the enigmatic pseudogap-like and preformed electron pairs phenomena in low dimensional strontium titanate as potentially resulting from the local strain of jammed tetragonal domains.

cond-mat.supr-con↗