@article{14845, abstract = {We study a linear rotor in a bosonic bath within the angulon formalism. Our focus is on systems where isotropic or anisotropic impurity-boson interactions support a shallow bound state. To study the fate of the angulon in the vicinity of bound-state formation, we formulate a beyond-linear-coupling angulon Hamiltonian. First, we use it to study attractive, spherically symmetric impurity-boson interactions for which the linear rotor can be mapped onto a static impurity. The well-known polaron formalism provides an adequate description in this limit. Second, we consider anisotropic potentials, and show that the presence of a shallow bound state with pronounced anisotropic character leads to a many-body instability that washes out the angulon dynamics.}, author = {Dome, Tibor and Volosniev, Artem and Ghazaryan, Areg and Safari, Laleh and Schmidt, Richard and Lemeshko, Mikhail}, issn = {2469-9969}, journal = {Physical Review B}, number = {1}, publisher = {American Physical Society}, title = {{Linear rotor in an ideal Bose gas near the threshold for binding}}, doi = {10.1103/PhysRevB.109.014102}, volume = {109}, year = {2024}, } @article{15003, abstract = {Magnetic frustration allows to access novel and intriguing properties of magnetic systems and has been explored mainly in planar triangular-like arrays of magnetic ions. In this work, we describe the phosphide Ce6Ni6P17, where the Ce+3 ions accommodate in a body-centered cubic lattice of Ce6 regular octahedra. From measurements of magnetization, specific heat, and resistivity, we determine a rich phase diagram as a function of temperature and magnetic field in which different magnetic phases are found. Besides clear evidence of magnetic frustration is obtained from entropy analysis. At zero field, a second-order antiferromagnetic transition occurs at TN1≈1 K followed by a first-order transition at TN2≈0.45 K. With magnetic field new magnetic phases appear, including a weakly first-order transition which ends in a classical critical point and a third magnetic phase. We also study the exact solution of the spin-1/2 Heisenberg model in an octahedron which allows us a qualitative understanding of the phase diagram and compare with the experimental results.}, author = {Franco, D. G. and Avalos, R. and Hafner, D. and Modic, Kimberly A and Prots, Yu and Stockert, O. and Hoser, A. and Moll, P. J.W. and Brando, M. and Aligia, A. A. and Geibel, C.}, issn = {2469-9969}, journal = {Physical Review B}, number = {5}, publisher = {American Physical Society}, title = {{Frustrated magnetism in octahedra-based Ce6 Ni6 P17}}, doi = {10.1103/PhysRevB.109.054405}, volume = {109}, year = {2024}, } @article{15052, abstract = {Substrate induces mechanical strain on perovskite devices, which can result in alterations to its lattice dynamics and thermal transport. Herein, we have performed a theoretical investigation on the anharmonic lattice dynamics and thermal property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation theory up to the fourth-order terms and the unified thermal transport theory. We demonstrate a pronounced hardening of low-frequency optical phonons as temperature increases, indicating strong lattice anharmonicity and the necessity of adopting temperature-dependent interatomic force constants in the lattice thermal conductivity ( κL) calculations. It is found that the low-lying optical phonon modes of Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent, which ultimately lead to a lower κL and a weaker strain dependence than Cs2SnBr6. We further reveal that the strain dependence of these phonon modes in the A2XB6-type perovskites weakens as their ibrational frequency decreases. This study deepens the understanding of lattice thermal transport in perovskites A2XB6 and provides a perspective on the selection of materials that meet the expected thermal behaviors in practical applications.}, author = {Cheng, Ruihuan and Zeng, Zezhu and Wang, Chen and Ouyang, Niuchang and Chen, Yue}, issn = {2469-9969}, journal = {Physical Review B}, number = {5}, publisher = {American Physical Society}, title = {{Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites}}, doi = {10.1103/physrevb.109.054305}, volume = {109}, year = {2024}, } @article{12724, abstract = {We use general symmetry-based arguments to construct an effective model suitable for studying optical properties of lead halide perovskites. To build the model, we identify an atomic-level interaction between electromagnetic fields and the spin degree of freedom that should be added to a minimally coupled k⋅p Hamiltonian. As a first application, we study two basic optical characteristics of the material: the Verdet constant and the refractive index. Beyond these linear characteristics of the material, the model is suitable for calculating nonlinear effects such as the third-order optical susceptibility. Analysis of this quantity shows that the geometrical properties of the spin-electric term imply isotropic optical response of the system, and that optical anisotropy of lead halide perovskites is a manifestation of hopping of charge carriers. To illustrate this, we discuss third-harmonic generation.}, author = {Volosniev, Artem and Shiva Kumar, Abhishek and Lorenc, Dusan and Ashourishokri, Younes and Zhumekenov, Ayan and Bakr, Osman M. and Lemeshko, Mikhail and Alpichshev, Zhanybek}, issn = {2469-9969}, journal = {Physical Review B}, number = {12}, publisher = {American Physical Society}, title = {{Effective model for studying optical properties of lead halide perovskites}}, doi = {10.1103/physrevb.107.125201}, volume = {107}, year = {2023}, } @article{12790, abstract = {Motivated by the recent discoveries of superconductivity in bilayer and trilayer graphene, we theoretically investigate superconductivity and other interaction-driven phases in multilayer graphene stacks. To this end, we study the density of states of multilayer graphene with up to four layers at the single-particle band structure level in the presence of a transverse electric field. Among the considered structures, tetralayer graphene with rhombohedral (ABCA) stacking reaches the highest density of states. We study the phases that can arise in ABCA graphene by tuning the carrier density and transverse electric field. For a broad region of the tuning parameters, the presence of strong Coulomb repulsion leads to a spontaneous spin and valley symmetry breaking via Stoner transitions. Using a model that incorporates the spontaneous spin and valley polarization, we explore the Kohn-Luttinger mechanism for superconductivity driven by repulsive Coulomb interactions. We find that the strongest superconducting instability is in the p-wave channel, and occurs in proximity to the onset of Stoner transitions. Interestingly, we find a range of densities and transverse electric fields where superconductivity develops out of a strongly corrugated, singly connected Fermi surface in each valley, leading to a topologically nontrivial chiral p+ip superconducting state with an even number of copropagating chiral Majorana edge modes. Our work establishes ABCA-stacked tetralayer graphene as a promising platform for observing strongly correlated physics and topological superconductivity.}, author = {Ghazaryan, Areg and Holder, Tobias and Berg, Erez and Serbyn, Maksym}, issn = {2469-9969}, journal = {Physical Review B}, number = {10}, publisher = {American Physical Society}, title = {{Multilayer graphenes as a platform for interaction-driven physics and topological superconductivity}}, doi = {10.1103/PhysRevB.107.104502}, volume = {107}, year = {2023}, } @article{13039, abstract = {We calculate reflectivities of dynamically compressed water, water-ethanol mixtures, and ammonia at infrared and optical wavelengths with density functional theory and molecular dynamics simulations. The influence of the exchange-correlation functional on the results is examined in detail. Our findings indicate that the consistent use of the HSE hybrid functional reproduces experimental results much better than the commonly used PBE functional. The HSE functional offers not only a more accurate description of the electronic band gap but also shifts the onset of molecular dissociation in the molecular dynamics simulations to significantly higher pressures. We also highlight the importance of using accurate reference standards in reflectivity experiments and reanalyze infrared and optical reflectivity data from recent experiments. Thus, our combined theoretical and experimental work explains and resolves lingering discrepancies between calculations and measurements for the investigated molecular substances under shock compression.}, author = {French, Martin and Bethkenhagen, Mandy and Ravasio, Alessandra and Hernandez, Jean Alexis}, issn = {2469-9969}, journal = {Physical Review B}, number = {13}, publisher = {American Physical Society}, title = {{Ab initio calculation of the reflectivity of molecular fluids under shock compression}}, doi = {10.1103/PhysRevB.107.134109}, volume = {107}, year = {2023}, } @article{13138, abstract = {We consider the spin- 1 2 Heisenberg chain (XXX model) weakly perturbed away from integrability by an isotropic next-to-nearest neighbor exchange interaction. Recently, it was conjectured that this model possesses an infinite tower of quasiconserved integrals of motion (charges) [D. Kurlov et al., Phys. Rev. B 105, 104302 (2022)]. In this work we first test this conjecture by investigating how the norm of the adiabatic gauge potential (AGP) scales with the system size, which is known to be a remarkably accurate measure of chaos. We find that for the perturbed XXX chain the behavior of the AGP norm corresponds to neither an integrable nor a chaotic regime, which supports the conjectured quasi-integrability of the model. We then prove the conjecture and explicitly construct the infinite set of quasiconserved charges. Our proof relies on the fact that the XXX chain perturbed by next-to-nearest exchange interaction can be viewed as a truncation of an integrable long-range deformation of the Heisenberg spin chain.}, author = {Orlov, Pavel and Tiutiakina, Anastasiia and Sharipov, Rustem and Petrova, Elena and Gritsev, Vladimir and Kurlov, Denis V.}, issn = {2469-9969}, journal = {Physical Review B}, number = {18}, publisher = {American Physical Society}, title = {{Adiabatic eigenstate deformations and weak integrability breaking of Heisenberg chain}}, doi = {10.1103/PhysRevB.107.184312}, volume = {107}, year = {2023}, } @article{13963, abstract = {The many-body localization (MBL) proximity effect is an intriguing phenomenon where a thermal bath localizes due to the interaction with a disordered system. The interplay of thermal and nonergodic behavior in these systems gives rise to a rich phase diagram, whose exploration is an active field of research. In this paper, we study a bosonic Hubbard model featuring two particle species representing the bath and the disordered system. Using state-of-the-art numerical techniques, we investigate the dynamics of the model in different regimes, based on which we obtain a tentative phase diagram as a function of coupling strength and bath size. When the bath is composed of a single particle, we observe clear signatures of a transition from an MBL proximity effect to a delocalized phase. Increasing the bath size, however, its thermalizing effect becomes stronger and eventually the whole system delocalizes in the range of moderate interaction strengths studied. In this regime, we characterize particle transport, revealing diffusive behavior of the originally localized bosons.}, author = {Brighi, Pietro and Ljubotina, Marko and Abanin, Dmitry A. and Serbyn, Maksym}, issn = {2469-9969}, journal = {Physical Review B}, number = {5}, publisher = {American Physical Society}, title = {{Many-body localization proximity effect in a two-species bosonic Hubbard model}}, doi = {10.1103/physrevb.108.054201}, volume = {108}, year = {2023}, } @article{13966, abstract = {We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the Møller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n=5, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams.}, author = {Bighin, Giacomo and Ho, Quoc P and Lemeshko, Mikhail and Tscherbul, T. V.}, issn = {2469-9969}, journal = {Physical Review B}, number = {4}, publisher = {American Physical Society}, title = {{Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling}}, doi = {10.1103/PhysRevB.108.045115}, volume = {108}, year = {2023}, } @article{14320, abstract = {The development of two-dimensional materials has resulted in a diverse range of novel, high-quality compounds with increasing complexity. A key requirement for a comprehensive quantitative theory is the accurate determination of these materials' band structure parameters. However, this task is challenging due to the intricate band structures and the indirect nature of experimental probes. In this work, we introduce a general framework to derive band structure parameters from experimental data using deep neural networks. We applied our method to the penetration field capacitance measurement of trilayer graphene, an effective probe of its density of states. First, we demonstrate that a trained deep network gives accurate predictions for the penetration field capacitance as a function of tight-binding parameters. Next, we use the fast and accurate predictions from the trained network to automatically determine tight-binding parameters directly from experimental data, with extracted parameters being in a good agreement with values in the literature. We conclude by discussing potential applications of our method to other materials and experimental techniques beyond penetration field capacitance.}, author = {Henderson, Paul M and Ghazaryan, Areg and Zibrov, Alexander A. and Young, Andrea F. and Serbyn, Maksym}, issn = {2469-9969}, journal = {Physical Review B}, number = {12}, publisher = {American Physical Society}, title = {{Deep learning extraction of band structure parameters from density of states: A case study on trilayer graphene}}, doi = {10.1103/physrevb.108.125411}, volume = {108}, year = {2023}, } @article{14406, abstract = {Recently, a concept of generalized multifractality, which characterizes fluctuations and correlations of critical eigenstates, was introduced and explored for all 10 symmetry classes of disordered systems. Here, by using the nonlinear sigma-model ( NL σ M ) field theory, we extend the theory of generalized multifractality to boundaries of systems at criticality. Our numerical simulations on two-dimensional systems of symmetry classes A, C, and AII fully confirm the analytical predictions of pure-scaling observables and Weyl symmetry relations between critical exponents of surface generalized multifractality. This demonstrates the validity of the NL σ M for the description of Anderson-localization critical phenomena, not only in the bulk but also on the boundary. The critical exponents strongly violate generalized parabolicity, in analogy with earlier results for the bulk, corroborating the conclusion that the considered Anderson-localization critical points are not described by conformal field theories. We further derive relations between generalized surface multifractal spectra and linear combinations of Lyapunov exponents of a strip in quasi-one-dimensional geometry, which hold under the assumption of invariance with respect to a logarithmic conformal map. Our numerics demonstrate that these relations hold with an excellent accuracy. Taken together, our results indicate an intriguing situation: the conformal invariance is broken but holds partially at critical points of Anderson localization.}, author = {Babkin, Serafim and Karcher, Jonas F. and Burmistrov, Igor S. and Mirlin, Alexander D.}, issn = {2469-9969}, journal = {Physical Review B}, number = {10}, publisher = {American Physical Society}, title = {{Generalized surface multifractality in two-dimensional disordered systems}}, doi = {10.1103/PhysRevB.108.104205}, volume = {108}, year = {2023}, } @article{14605, abstract = {The phonon transport mechanisms and ultralow lattice thermal conductivities (κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein, we study the lattice dynamics and thermal property of AgX under the framework of perturbation theory and the two-channel Wigner thermal transport model based on accurate machine learning potentials. We find that an accurate extraction of the third-order atomic force constants from largely displaced configurations is significant for the calculation of the κL of AgX, and the coherence thermal transport is also non-negligible. In AgI, however, the calculated κL still considerably overestimates the experimental values even including four-phonon scatterings. Molecular dynamics (MD) simulations using machine learning potential suggest an important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency phonon linewidths of AgI at room temperature, which can be related to the simultaneous restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated using MD phonon lifetimes including full-order lattice anharmonicity shows a better agreement with experiments.}, author = {Ouyang, Niuchang and Zeng, Zezhu and Wang, Chen and Wang, Qi and Chen, Yue}, issn = {2469-9969}, journal = {Physical Review B}, number = {17}, publisher = {American Physical Society}, title = {{Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)}}, doi = {10.1103/PhysRevB.108.174302}, volume = {108}, year = {2023}, } @article{13257, abstract = {The magnetotropic susceptibility is the thermodynamic coefficient associated with the rotational anisotropy of the free energy in an external magnetic field and is closely related to the magnetic susceptibility. It emerges naturally in frequency-shift measurements of oscillating mechanical cantilevers, which are becoming an increasingly important tool in the quantitative study of the thermodynamics of modern condensed-matter systems. Here we discuss the basic properties of the magnetotropic susceptibility as they relate to the experimental aspects of frequency-shift measurements, as well as to the interpretation of those experiments in terms of the intrinsic properties of the system under study.}, author = {Shekhter, A. and Mcdonald, R. D. and Ramshaw, B. J. and Modic, Kimberly A}, issn = {2469-9969}, journal = {Physical Review B}, number = {3}, publisher = {American Physical Society}, title = {{Magnetotropic susceptibility}}, doi = {10.1103/PhysRevB.108.035111}, volume = {108}, year = {2023}, } @article{14690, abstract = {Generalized multifractality characterizes system size dependence of pure scaling local observables at Anderson transitions in all 10 symmetry classes of disordered systems. Recently, the concept of generalized multifractality has been extended to boundaries of critical disordered noninteracting systems. Here we study the generalized boundary multifractality in the presence of electron-electron interaction, focusing on the spin quantum Hall symmetry class (class C). Employing the two-loop renormalization group analysis within the Finkel'stein nonlinear sigma model, we compute the anomalous dimensions of the pure scaling operators located at the boundary of the system. We find that generalized boundary multifractal exponents are twice larger than their bulk counterparts. Exact symmetry relations between generalized boundary multifractal exponents in the case of noninteracting systems are explicitly broken by the interaction.}, author = {Babkin, Serafim and Burmistrov, I}, issn = {2469-9969}, journal = {Physical Review B}, number = {20}, publisher = {American Physical Society}, title = {{Boundary multifractality in the spin quantum Hall symmetry class with interaction}}, doi = {10.1103/PhysRevB.108.205429}, volume = {108}, year = {2023}, } @article{11470, abstract = {Many-body localization (MBL) is an example of a dynamical phase of matter that avoids thermalization. While the MBL phase is robust to weak local perturbations, the fate of an MBL system coupled to a thermalizing quantum system that represents a “heat bath” is an open question that is actively investigated theoretically and experimentally. In this work, we consider the stability of an Anderson insulator with a finite density of particles interacting with a single mobile impurity—a small quantum bath. We give perturbative arguments that support the stability of localization in the strong interaction regime. Large-scale tensor network simulations of dynamics are employed to corroborate the presence of the localized phase and give quantitative predictions in the thermodynamic limit. We develop a phenomenological description of the dynamics in the strong interaction regime, and we demonstrate that the impurity effectively turns the Anderson insulator into an MBL phase, giving rise to nontrivial entanglement dynamics well captured by our phenomenology.}, author = {Brighi, Pietro and Michailidis, Alexios A. and Abanin, Dmitry A. and Serbyn, Maksym}, issn = {2469-9969}, journal = {Physical Review B}, number = {22}, publisher = {American Physical Society}, title = {{Propagation of many-body localization in an Anderson insulator}}, doi = {10.1103/physrevb.105.l220203}, volume = {105}, year = {2022}, } @article{11737, abstract = {Spin-orbit coupling in thin HgTe quantum wells results in a relativistic-like electron band structure, making it a versatile solid state platform to observe and control nontrivial electrodynamic phenomena. Here we report an observation of universal terahertz (THz) transparency determined by fine-structure constant α≈1/137 in 6.5-nm-thick HgTe layer, close to the critical thickness separating phases with topologically different electronic band structure. Using THz spectroscopy in a magnetic field we obtain direct evidence of asymmetric spin splitting of the Dirac cone. This particle-hole asymmetry facilitates optical control of edge spin currents in the quantum wells.}, author = {Dziom, Uladzislau and Shuvaev, A. and Gospodarič, J. and Novik, E. G. and Dobretsova, A. A. and Mikhailov, N. N. and Kvon, Z. D. and Alpichshev, Zhanybek and Pimenov, A.}, issn = {2469-9969}, journal = {Physical Review B}, number = {4}, publisher = {American Physical Society}, title = {{Universal transparency and asymmetric spin splitting near the Dirac point in HgTe quantum wells}}, doi = {10.1103/PhysRevB.106.045302}, volume = {106}, year = {2022}, } @article{12139, abstract = {We demonstrate the formation of robust zero-energy modes close to magnetic impurities in the iron-based superconductor FeSe1-z Tez. We find that the Zeeman field generated by the impurity favors a spin-triplet interorbital pairing as opposed to the spin-singlet intraorbital pairing prevalent in the bulk. The preferred spin-triplet pairing preserves time-reversal symmetry and is topological, as robust, topologically protected zero modes emerge at the boundary between regions with different pairing states. Moreover, the zero modes form Kramers doublets that are insensitive to the direction of the spin polarization or to the separation between impurities. We argue that our theoretical results are consistent with recent experimental measurements on FeSe1-z Tez.}, author = {Ghazaryan, Areg and Kirmani, Ammar and Fernandes, Rafael M. and Ghaemi, Pouyan}, issn = {2469-9969}, journal = {Physical Review B}, number = {20}, publisher = {American Physical Society}, title = {{Anomalous Shiba states in topological iron-based superconductors}}, doi = {10.1103/physrevb.106.l201107}, volume = {106}, year = {2022}, } @article{12150, abstract = {Methods inspired from machine learning have recently attracted great interest in the computational study of quantum many-particle systems. So far, however, it has proven challenging to deal with microscopic models in which the total number of particles is not conserved. To address this issue, we propose a variant of neural network states, which we term neural coherent states. Taking the Fröhlich impurity model as a case study, we show that neural coherent states can learn the ground state of nonadditive systems very well. In particular, we recover exact diagonalization in all regimes tested and observe substantial improvement over the standard coherent state estimates in the most challenging intermediate-coupling regime. Our approach is generic and does not assume specific details of the system, suggesting wide applications.}, author = {Rzadkowski, Wojciech and Lemeshko, Mikhail and Mentink, Johan H.}, issn = {2469-9969}, journal = {Physical Review B}, number = {15}, publisher = {American Physical Society}, title = {{Artificial neural network states for nonadditive systems}}, doi = {10.1103/physrevb.106.155127}, volume = {106}, year = {2022}, } @article{12269, abstract = {We study the thermalization of a small XX chain coupled to long, gapped XXZ leads at either side by observing the relaxation dynamics of the whole system. Using extensive tensor network simulations, we show that such systems, although not integrable, appear to show either extremely slow thermalization or even lack thereof since the two cannot be distinguished within the accuracy of our numerics. We show that the persistent oscillations observed in the spin current in the middle of the XX chain are related to eigenstates of the entire system located within the gap of the boundary chains. We find from exact diagonalization that some of these states remain strictly localized within the XX chain and do not hybridize with the rest of the system. The frequencies of the persistent oscillations determined by numerical simulations of dynamics match the energy differences between these states exactly. This has important implications for open systems, where the strongly interacting leads are often assumed to thermalize the central system. Our results suggest that, if we employ gapped systems for the leads, this assumption does not hold.}, author = {Ljubotina, Marko and Roy, Dibyendu and Prosen, Tomaž}, issn = {2469-9969}, journal = {Physical Review B}, number = {5}, publisher = {American Physical Society}, title = {{Absence of thermalization of free systems coupled to gapped interacting reservoirs}}, doi = {10.1103/physrevb.106.054314}, volume = {106}, year = {2022}, } @article{11469, abstract = {Thermalizing and localized many-body quantum systems present two distinct dynamical phases of matter. Recently the fate of a localized system coupled to a thermalizing system viewed as a quantum bath received significant theoretical and experimental attention. In this work, we study a mobile impurity, representing a small quantum bath, that interacts locally with an Anderson insulator with a finite density of localized particles. Using static Hartree approximation to obtain an effective disorder strength, we formulate an analytic criterion for the perturbative stability of the localization. Next, we use an approximate dynamical Hartree method and the quasi-exact time-evolved block decimation (TEBD) algorithm to study the dynamics of the system. We find that the dynamical Hartree approach which completely ignores entanglement between the impurity and localized particles predicts the delocalization of the system. In contrast, the full numerical simulation of the unitary dynamics with TEBD suggests the stability of localization on numerically accessible timescales. Finally, using an extension of the density matrix renormalization group algorithm to excited states (DMRG-X), we approximate the highly excited eigenstates of the system. We find that the impurity remains localized in the eigenstates and entanglement is enhanced in a finite region around the position of the impurity, confirming the dynamical predictions. Dynamics and the DMRG-X results provide compelling evidence for the stability of localization.}, author = {Brighi, Pietro and Michailidis, Alexios and Kirova, Kristina and Abanin, Dmitry A. and Serbyn, Maksym}, issn = {2469-9969}, journal = {Physical Review B}, number = {22}, publisher = {American Physical Society}, title = {{Localization of a mobile impurity interacting with an Anderson insulator}}, doi = {10.1103/physrevb.105.224208}, volume = {105}, year = {2022}, }