Effective Spin Hamiltonian Research Articles

Quantum heat engine based on dynamical materials design

We propose a novel type of quantum heat engine based on the ultrafast dynamical control of the magnetic properties of a nano-scale working body. The working principle relies on nonlinear phononics, an example for dynamical materials design. We describe the general recipe for identifying candidate materials, and also propose Cr$_{2}$O$_{3}$ as a promising working body for a quantum Otto cycle. Using a spin Hamiltonian as a model for Cr$_{2}$O$_{3}$, we investigate the performance in terms of efficiency, output power, and quantum friction. To assess the assumptions underlying our effective spin Hamiltonian we also consider a working substance composed of several unit cells. We show that even without an implementation of transitionless driving, the quantum friction is very low compared to the total produced work and the energy cost of counterdiabatic driving is negligible. This is an advantage of the working substance, as experimentally hard-to-implement shortcuts to adiabaticity are not needed. Moreover, we discuss some remarkable thermodynamic features due to the quantumness of the proposed system such as a non-monotonic dependence of the efficiency on the temperature of the hot-bath. Finally, we explore the dependence of the performance on the system parameters for a generic model of this type of quantum heat engine and identify properties of the energy spectrum required for a well-performing quantum heat engine.

Adiabatic preparation of entangled, magnetically ordered states with cold bosons in optical lattices

We analyze a scheme for preparation of magnetically ordered states of two-component bosonic atoms in optical lattices. We compute the dynamics during adiabatic and optimized time-dependent ramps to produce ground states of effective spin Hamiltonians, and determine the robustness to decoherence for realistic experimental system sizes and timescales. Ramping parameters near a phase transition point in both effective spin-1/2 and spin-1 models produces entangled spin-symmetric states that have potential future applications in quantum enhanced measurement. The preparation of these states and their robustness to decoherence is quantified by computing the quantum Fisher information (QFI) of final states. We identify that the generation of useful entanglement should in general be more robust to heating than it would be implied by the state fidelity, with corresponding implications for practical applications.

Effective triangular ladders with staggered flux from spin-orbit coupling in 1D optical lattices

Light-induced spin-orbit coupling is a flexible tool to study quantum magnetism with ultracold atoms. In this work we show that spin-orbit coupled Bose gases in a one-dimensional optical lattice can be mapped into a two-leg triangular ladder with staggered flux following a lowest-band truncation of the Hamiltonian. The effective flux and the ratio of the tunneling strengths can be independently adjusted to a wide range of values. We identify a certain regime of parameters where a hard-core boson approximation holds and the system realizes a frustrated triangular spin ladder with tunable flux. We study the properties of the effective spin Hamiltonian using the density-matrix renormalization-group method and determine the phase diagram at half-filling. It displays two phases: a uniform superfluid and a bond-ordered insulator. The latter can be stabilized only for low Raman detuning. Finally, we provide experimentally feasible trajectories across the parameter space of the SOC system that cross the predicted phase transition.

Constructing realistic effective spin Hamiltonians with machine learning approaches

The effective Hamiltonian method has recently received considerable attention due to its power to deal with finite-temperature problems and large-scale systems. In this work, we put forward a machine learning (ML) approach to generate realistic effective Hamiltonians. In order to find out the important interactions among many possible terms, we propose some new techniques. In particular, we suggest a new criterion to select models with less parameters using a penalty factor instead of the commonly-adopted additional penalty term, and we improve the efficiency of variable selection algorithms by estimating the importance of each possible parameter by its relative uncertainty and the error induced in the parameter reduction. We also employ a testing set and optionally a validation set to help prevent over-fitting problems. To verify the reliability and usefulness of our approach, we take two-dimensional MnO and three-dimensional TbMnO3 as examples. In the case of TbMnO3, our approach not only reproduces the known results that the Heisenberg, biquadratic, and ring exchange interactions are the major spin interactions, but also finds out that the next most important spin interactions are three-body fourth-order interactions. In both cases, we obtain effective spin Hamiltonians with high fitting accuracy. These tests suggest that our ML approach is powerful for identifying the effective spin Hamiltonians. Our ML approach is general so that it can be adopted to construct other effective Hamiltonians.

Exploring the Magnetic Properties of the Largest Single-Molecule Magnets.

The giant {Mn70} and {Mn84} wheels are the largest nuclearity single-molecule magnets synthesized to date, and understanding their magnetic properties poses a challenge to theory. Starting from first-principles calculations, we explore the magnetic properties and excitations in these wheels using effective spin Hamiltonians. We find that the unusual geometry of the superexchange pathways leads to weakly coupled {Mn7} subunits carrying an effective S = 2 spin. The spectrum exhibits a hierarchy of energy scales and massive degeneracies, with the lowest-energy excitations arising from Heisenberg-ring-like excitations of the {Mn7} subunits around the wheel. We further describe how weak longer-range couplings can select the precise spin ground-state of the Mn wheels out of the nearly degenerate ground-state band.

EPR spectroscopy of 53Cr monoisotopic impurity ions in a single crystal of yttrium orthosilicate Y2SiO5

The electron paramagnetic resonance spectra of 53Cr monoisotopic impurity ions in yttrium orthosilicate single crystals (Y2SiO5) were studied by electron paramagnetic resonance (EPR) in the X-band. The directions of the principal magnetic axes and the parameters of the effective spin Hamiltonian, which describes magnetic characteristics of the impurity centers of chromium are determined. It is shown that the orientation dependencies of the EPR spectra are described by the second-order spin Hamiltonian corresponding to the rhombic symmetry of the local crystal field acting on the impurity ion. It was assumed that the g-tensor and A-tensor describing the Zeeman energy of electron levels in a magnetic field and the hyperfine interaction of electron and nuclear spins are isotropic, and the entire anisotropy of the EPR spectra is due to the anisotropy of the D-tensor, which describes the fine structure of electron levels in crystal electric field. A strong dependence of the probability of forbidden transitions between hyperfine sublevels of electron levels on the orientation of an external magnetic field is established. Moreover, for some orientations, the probability of forbidden transitions becomes comparable to the probability of allowed transitions.

Magnetic two-dimensional electron liquid at the surface of Heusler semiconductors

Conducting and magnetic properties of a material often change in some confined geometries. However, a situation where a non-magnetic semiconductor becomes both metallic and magnetic at the surface is quite rare, and to the best of our knowledge has never been observed in experiment. In this work, we employ first-principles electronic structure theory to predict that such a peculiar magnetic state emerges in a family of quaternary Heusler compounds. We investigate magnetic and electronic properties of CoCrTiP, FeMnTiP and CoMnVAl. For the latter material, we also analyse the magnetic exchange interactions and use them for parametrizing an effective spin Hamiltonian. According to our results, magnetism in this material should persist at temperatures at least as high as 155 K.

Efficient Ab Initio Multiplet Calculations for Magnetic Adatoms on MgO.

Scanning probe microscopy and spectroscopy, and more recently, single-atom electron spin resonance, have allowed the direct observation of electron dynamics at the atomic limit. The interpretation of data is strongly dependent on model Hamiltonians. However, fitting effective spin Hamiltonians to experimental data lacks the ability to explore a vast number of potential systems of interest. By using plane-wave density functional theory as starting point, we build a multiplet Hamiltonian making use of maximally localized Wannier functions. The Hamiltonian contains spin-orbit and electron-electron interactions needed to obtain the relevant spin dynamics. The resulting reduced Hamiltonian is solved by exact diagonalization. We compare three prototypical cases of 3d transition metals Mn (total spin S = 5/2), Fe (S = 2), and Co (S = 3/2) on MgO with experimental data and find that our calculations can accurately predict the spin orientation and anisotropy of the magnetic adatom. Our method does not rely on experimental input and allows us to explore and predict the fundamental magnetic properties of adatoms on surfaces.

Entanglement structure of the two-component Bose-Hubbard model as a quantum simulator of a Heisenberg chain

We consider a quantum simulator of the Heisenberg chain with ferromagnetic interactions based on the two-component 1D Bose-Hubbard model at filling equal to two in the strong coupling regime. The entanglement properties of the ground state of the two-component Bose-Hubbard model are compared to those of the effective spin model as the interspecies interaction approaches the intraspecies one. A numerical study of the entanglement properties of the two-component Bose-Hubbard model is supplemented with analytical expressions derived from the effective spin Hamiltonian. When the pure ferromagnetic Heisenberg chain is considered, the entanglement properties of the effective Hamiltonian are not properly predicted by the quantum simulator.

Model of ballistic-diffusive thermal transport in HAMR media

A model is presented that considers the grain size and temperature dependence of the thermal conductivity and specific heat of L10 FePt nanoparticles and is applied to study the temperature distribution within the top recording layer in heat assisted magnetic recording. Ballistic effects on the thermal conductivity are included assuming diffuse scattering of the electron heat carriers at interfaces and grain boundaries. The magnetic contribution to the specific heat during laser heating close to the Curie temperature is determined using Monte Carlo simulations based on the effective classical spin Hamiltonian of chemically ordered L10 FePt. Following the application of a nanosecond laser pulse, the perpendicular heat flow through a FePt/MgO/heat-sink stack is calculated using the finite element method. The temperature drop across the thickness of the FePt layer is shown to be significant for grains of small in-plane size. Size induced grain temperature variations are small due to the temperature dependence of the specific heat of FePt, so the resultant contribution to transition jitter is expected to be limited in extent.

Phase diagrams of Heisenberg chains with different cell spins: role of the tree-site exchange interactions

Additional three-site exchange interactions, naturally arising, e.g., in the strong-coupling expansion of the two-band Hubbard model and in various effective spin Hamiltonians, may stabilize various exotic spin phases which are not typical for the pure Heisenberg models on frustrated lattices and/or with extra biquadratic exchange terms. The reason is hidden in some specific features of the isotropic three-site exchange interactions, such as the promotion of collinear spin configurations as well as the reinforcing tendency towards clustering of the quantum spins on the shortest exchange bonds. As a result, systems with integer and half­integer composite spins in the unit cell might be expected to support different quantum phase diagrams. In this work, we study this phenomenon by comparing the quantum phase diagrams of two Heisenberg chains with extra three-site exchange terms and two different alternating pairs of site spins S and σ [(S, σ) = and (], resulting in half-integer and integer cell spins S + σ, respectively.

Modeling molecular magnets with large exchange and on-site anisotropies

Spins in molecular magnets can experience both anisotropic exchange interactions and on-site magnetic anisotropy. In this paper we study the effect of exchange anisotropy on the molecular magnetic anisotropy both with and without on-site anisotropy. When both the anisotropies are small, we find that the axial anisotropy parameter $D_M$ in the effective spin Hamiltonian is the sum of the individual contributions due to exchange and on-site anisotropies. We find that even for axial anisotropy of about $15\%$, the low energy spectrum does not correspond to a single parent spin manifold but has intruders states arising from other parent spin. In this case, the low energy spectrum can not be described by an effective Hamiltonian spanning the parent spin space. We study the magnetic susceptibility, specific heat as a function of temperature and magnetization as a function of applied field to characterize the system in this limit. We find that there is synergy between the two anisotropies, particularly for large systems with higher site spins.

Spin dynamics and exchange interactions in CuO measured by neutron scattering

The magnetic properties of CuO encompass several contemporary themes in condensed matter physics, including quantum magnetism, magnetic frustration, magnetically-induced ferroelectricity and orbital currents. Here we report polarized and unpolarized neutron inelastic scattering measurements which provide a comprehensive map of the cooperative spin dynamics in the low temperature antiferromagnetic (AFM) phase of CuO throughout much of the Brillouin zone. At high energies ($E \gtrsim 100$\,meV) the spectrum displays continuum features consistent with the des Cloizeax--Pearson dispersion for an ideal $S=\frac{1}{2}$ Heisenberg AFM chain. At lower energies the spectrum becomes more three-dimensional, and we find that a linear spin-wave model for a Heisenberg AFM provides a very good description of the data, allowing for an accurate determination of the relevant exchange constants in an effective spin Hamiltonian for CuO. In the high temperature helicoidal phase, there are features in the measured low-energy spectrum that we could not reproduce with a spin-only model. We discuss how these might be associated with the magnetically-induced multiferroic behavior observed in this phase.

Possible Many-Body Localization in a Long-Lived Finite-Temperature Ultracold Quasineutral Molecular Plasma.

We argue that the quenched ultracold plasma presents an experimental platform for studying the quantum many-body physics of disordered systems in the long-time and finite energy-density limits. We consider an experiment that quenches a plasma of nitric oxide to an ultracold system of Rydberg molecules, ions, and electrons that exhibits a long-lived state of arrested relaxation. The qualitative features of this state fail to conform with classical models. Here, we develop a microscopic quantum description for the arrested phase based on an effective many-body spin Hamiltonian that includes both dipole-dipole and van der Waals interactions. This effective model appears to offer a way to envision the essential quantum disordered nonequilibrium physics of this system.

Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin Hamiltonians.

We provide a consistent mapping of noncollinear two-component quasirelativistic DFT energies with appropriate orientations of localized spinor quantization axes for multinuclear exchange-coupled transition-metal complexes onto an uncoupled anisotropic effective spin Hamiltonian. This provides access to the full exchange interaction tensor between the centers of spin-coupled systems in a consistent way. The proposed methodology may be best viewed as a generalized broken-symmetry density functional theory approach (gBS-DFT). While the calculations provided are limited to trinuclear systems ([M3O(OOCH)6(H2O)3]+, where M = Cr(III), Mn(III), Fe(III)) with C3 symmetry, the method provides a general framework that is extendable to arbitrary systems. It offers an alternative to previous approaches to single-ion zero-field splittings, and it provides access to the less often examined antisymmetric Dzyaloshinskii-Moriya exchange interaction. Spin-orbit coupling is included self-consistently. This will be of particular importance for complexes involving 4d or 5d transition metal centers or possibly also for f-block elements, where a perturbational treatment of spin-orbit coupling may not be valid anymore. While a comparison with experimental data was indirect due to simplifications in the chosen model structures, the agreement obtained indicates the essential soundness of the presented approach.

Phase transitions of the coherently coupled two-component Bose gas in a square optical lattice

We investigate properties of an ultracold, two-component bosonic gas in a square optical lattice at unit filling. In addition to density-density interactions, the atoms are subject to coherent light-matter interactions that couple different internal states. We examine the influence of this coherent coupling on the system and its quantum phases by using Gutzwiller mean field theory as well as bosonic dynamical mean field theory. We find that the interplay of strong inter-species repulsion and coherent coupling affects the Mott insulator to superfluid transition and shifts the tip of the Mott lobe toward higher values of the tunneling amplitude. In the strongly interacting Mott regime, the resulting Bose-Hubbard model can be mapped onto an effective spin Hamiltonian that offers additional insights into the observed phenomena.

Origin of magnetic frustration in Bi3Mn4O12(NO3)

${\mathrm{Bi}}_{3}{\mathrm{Mn}}_{4}{\mathrm{O}}_{12}({\mathrm{NO}}_{3})$ (BMNO) is a honeycomb bilayers antiferromagnet, not showing any ordering down to very low temperatures despite having a relatively large Curie-Weiss temperature. Using ab initio density functional theory, we extract an effective spin Hamiltonian for this compound. The proposed spin Hamiltonian consists of antiferrimagnetic Heisenberg terms with coupling constants ranging up to third intralayer and fourth interlayer neighbors. Performing Monte Carlo simulation, we obtain the temperature dependence of magnetic susceptibility and so the Curie-Weiss temperature and find the coupling constants which best match with the experimental value. We discover that depending on the strength of the interlayer exchange couplings, two collinear spin configurations compete with each other in this system. Both states have in plane N\'eel character, however, at small interlayer coupling spin directions in the two layers are antiparallel (${\mathrm{N}}_{1}$ state) and discontinuously transform to parallel (${\mathrm{N}}_{2}$ state) by enlarging the interlayer couplings at a first order transition point. Classical Monte Carlo simulation and density matrix renormalization group calculations confirm that exchange couplings obtained for BMNO are in such a way that put this material at the phase boundary of a first order phase transition, where the trading between these two collinear spin states prevents it from setting in a magnetically ordered state.

Effective spin Hamiltonian of a gated triple quantum dot in the presence of spin–orbit interaction

We derive and study the effective spin Hamiltonian of a gated triple quantum dot that includes the effects of spin–orbit interaction and an external magnetic field. In the analysis of the resulting spin interaction in linear and in general triangular geometry of the dots, we show that the pairwise spin interaction does depend on the position of the third dot. The spin–orbit induced anisotropy, in addition to changing its strength, also changes its symmetry with the motion of the third quantum dot outside the linear arrangement. Our results present a simplified model that may be used in the design of quantum computers based on three-spin qubits.

Magnetic excitations from the two-dimensional interpenetrating Cu framework in Ba2Cu3O4Cl2

We report detailed neutron scattering studies on Ba$_2$Cu$_3$O$_4$Cl$_2$. The compound consists of two interpenetrating sublattices of Cu, labeled as Cu$_{\rm A}$ and Cu$_{\rm B}$, each of which forms a square-lattice Heisenberg antiferromagnet. The two sublattices order at different temperatures and effective exchange couplings within the sublattices differ by an order of magnitude. This yields an inelastic neutron spectrum of the Cu$_{\rm A}$ sublattice extending up to 300 meV and a much weaker dispersion of Cu$_{\rm B}$ going up to around 20 meV. Using a single-band Hubbard model we derive an effective spin Hamiltonian. From this, we find that linear spin-wave theory gives a good description to the magnetic spectrum. In addition, a magnetic field of 10 T is found to produce effects on the Cu$_{\rm B}$ dispersion that cannot be explained by conventional spin-wave theory.

Effective spin physics in two-dimensional cavity QED arrays

We investigate a strongly correlated system of light and matter in two-dimensional cavity arrays. We formulate a multimode Tavis–Cummings (TC) Hamiltonian for two-level atoms coupled to cavity modes and driven by an external laser field which reduces to an effective spin Hamiltonian in the dispersive regime. In one-dimension we provide an exact analytical solution. In two-dimensions, we perform mean-field study and large scale quantum Monte Carlo simulations of both the TC and the effective spin models. We discuss the phase diagram and the parameter regime which gives rise to frustrated interactions between the spins. We provide a quantitative description of the phase transitions and correlation properties featured by the system and we discuss graph-theoretical properties of the ground states in terms of graph colourings using Pólya’s enumeration theorem.