arXiv subjects

Gonzalo Alvarez

Publications and source records attributed to Gonzalo Alvarez.

At least 37 records · Page 2Linked to original sources

arXiv2023

Stability of the novel interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models

Recently, it was argued that a ferromagnetic (FM) insulating phase can be induced by a novel {\it interorbital} hopping mechanism. Here, we study the stability range of this novel FM phase under modifications in the crystal fields and electronic correlation strength, constructing a theoretical phase diagram. A plethora of states is unveiled, including the FM Mott insulator (MI), a FM orbital-selective Mott phase (OSMP), several anferromagnetic (AFM) MI phases, an AFM metallic state, and a FM metal as well. Our most interesting result is that the FM regime, either in MI or OSMP forms, is shown to be stable in {\it large} portions of the phase diagram, at both intermediate and strong electronic correlations, respectively. Our results demonstrate via a detailed example that the recently proposed novel mechanism to stabilize FM insulators is not fragile but instead robust, and may enlarge substantially the relatively small family of known FM insulators.

cond-mat.str-el↗

arXiv2023

Gene Expression Programming for Quantum Computing

We introduce QuantumGEP, a scientific computer program that uses gene expression programming (GEP) to find a quantum circuit that either (i) maps a given set of input states to a given set of output states, or (ii) transforms a fixed initial state to minimize a given physical quantity of the output state. QuantumGEP is a driver program that uses evendim, a generic computational engine for GEP, both of which are free and open source. We apply QuantumGEP as a powerful solver for MaxCut in graphs, and for condensed matter quantum many-body Hamiltonians.

quant-ph↗

arXiv2022

Magnetic excitations, non-classicality and quantum wake spin dynamics in the Hubbard chain

Recent work has demonstrated that quantum Fisher information (QFI), a witness of multipartite entanglement, and magnetic Van Hove correlations $G(r,t)$, a probe of local real-space real-time spin dynamics, can be successfully extracted from inelastic neutron scattering on spin systems through accurate measurements of the dynamical spin structure factor $S(k,ω)$. Here we apply theoretically these ideas to the half-filled Hubbard chain with nearest-neighbor hopping, away from the strong-coupling limit. This model has nontrivial redistribution of spectral weight in $S(k,ω)$ going from the non-interacting limit ($U=0$) to strong coupling ($U\rightarrow \infty$), where it reduces to the Heisenberg quantum spin chain. We use the density matrix renormalization group (DMRG) to find $S(k,ω)$, from which QFI is then calculated. We find that QFI grows with $U$. With realistic energy resolution it becomes capable of witnessing bipartite entanglement above $U=2.5$ (in units of the hopping), where it also changes slope. This point is also proximate to slope changes of the bandwidth $W(U)$ and the half-chain von Neumann entanglement entropy. We compute $G(r,t)$ by Fourier-transforming $S(k,ω)$. The results indicate a crossover in the short-time short-distance dynamics at low $U$ characterized by ferromagnetic lightcone wavefronts, to a Heisenberg-like behavior at large $U$ featuring antiferromagnetic lightcones and spatially period-doubled antiferromagnetism. We find this crossover has largely been completed by $U=3$. Our results thus provide evidence that, in several aspects, the strong-coupling limit of the Hubbard chain is reached qualitatively already at a relatively modest interaction strength. We discuss experimental candidates for observing the $G(r,t)$ dynamics found at low $U$.

cond-mat.str-el↗

arXiv2022

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl$_2$ and OsOCl$_2$

Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl$_2$ and OsOCl$_2$ with $d^4$ electronic configurations. Different from a previous study using VOI$_2$ with $d^1$ configuration, these systems with $4d^4$ or $5d^4$ do not exhibit a ferroelectric instability along the $a$-axis. Due to the fully-occupied $d_{xy}$ orbital in RuOCl$_2$ and OsOCl$_2$, the Peierls instability distortion disappears along the $b$-axis, leading to an undistorted I${\rm mmm}$ phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the $a$-axis. The large crystal-field splitting energy (between $d_{xz/yz}$ and $d_{xy}$ orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the spin-orbital effect in $M$OCl$_2$ ($M$ = Ru or Os) with electronic density $n = 4$, resulting in a spin-1 system instead of a $J = 0$ singlet ground state. Moreover, we find staggered antiferromagnetic order with $π$ wavevector along the $M$-O chain direction ($a$-axis) while the magnetic coupling along the $b$-axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the $t_{2g}$ orbitals for the Os atoms to construct a multi-orbital Hubbard model for the $M$-O chains. Staggered AFM with $\uparrow$-$\downarrow$-$\uparrow$-$\downarrow$ spin structure dominates in our DMRG calculations, in agreement with DFT calculations.

cond-mat.str-el↗

arXiv2022

Root-N Krylov-space correction-vectors for spectral functions with the density matrix renormalization group

We propose a method to compute spectral functions of generic Hamiltonians using the density matrix renormalization group (DMRG) algorithm directly in the frequency domain, based on a modified Krylov space decomposition to compute the correction-vectors. Our approach entails the calculation of the root-N (N=2 is the standard square root) of the Hamiltonian propagator using Krylov space decomposition, and repeating this procedure N times to obtain the actual correction-vector. We show that our method greatly alleviates the burden of keeping a large bond dimension at large target frequencies, a problem found with conventional correction-vector DMRG, while achieving better computational performance at large N. We apply our method to spin and charge spectral functions of t-J and Hubbard models in the challenging two-leg ladder geometry, and provide evidence that the root-N approach reaches a much improved resolution compared to conventional correction-vector.

cond-mat.str-el↗

arXiv2022

Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na$_2$Cu$_2$TeO$_6$

Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix renormalization group methods, we have systematically studied the dimerized chain system Na$_2$Cu$_2$TeO$_6$. Near the Fermi level, the dominant states are mainly contributed by the Cu $3d_{x^2-y^2}$ orbitals highly hybridized with the O $2p$ orbitals in the nonmagnetic phase, leading to an "effective" single-orbital low-energy model. Furthermore, the bandwidth of the Cu $3d_{x^2-y^2}$ states is small ($\sim 0.8$ eV), suggesting that electronic correlations will strongly affect this system. By introducing such electronic correlations, we found this system is a Mott insulator. Moreover, by calculating the magnetic exchange interactions ($J_1$, $J_2$ and $J_3$), we explained the size and sign of the exchange interactions in Na$_2$Cu$_2$TeO$_6$, in agreement with neutron experiments. In addition, we constructed a single-orbital Hubbard model for this dimerized chain system, where the quantum fluctuations are taken into account. Both AFM and FM coupling ($\uparrow$-$\downarrow$-$\downarrow$-$\uparrow$) along the chain were found in our DMRG and Lanczos calculations, in agreement with DFT and neutron results. We also calculated the hole pairing binding energy $ΔE$ which becomes negative at Hubbard $U \sim 11$ eV, indicating incipient pairing tendencies. Finally, we also looked at various cases of hole doping that always exhibit tight pairs. Thus, we believe our results for Na$_2$Cu$_2$TeO$_6$ could provide guidance to experimentalists and theorists working on this dimerized chain system, such as short-range magnetic coupling, doping effects, and possible pairing tendencies.

cond-mat.str-el↗

arXiv2022

Gapless to gapless phase transitions in quantum spin chains

We investigate spin chains with bilinear-biquadratic (BLBQ) spin interactions as a function of an applied magnetic field $h$. At the Uimin-Lai-Sutherland (ULS) critical point we find a gapless to gapless transition revealed by the dynamical structure factor $S(q,ω)$ as a function of $h$. At $h=0$, the envelope of the lowest energy excitations goes soft at {\it two points} $q_1=2π/3$ and $q_2=4π/3$, dubbed the phase A. With increasing field, the spectral peaks at each of the gapless points bifurcate, making in total {\it four} soft modes, and combine to form a new set of excitations that soften at a {\it single} point $q=π$ at $h_{c1}\approx 0.94$. Beyond $h_{c1}$ the system enters another gapless B-phase until the transition at $h_{c2}=4$ to the fully polarized phase. We compare the ULS model results with those for the AKLT model as a representative of gapped Haldane phase. We explain the mechanism of the gapless to gapless transition in the ULS model using its conserved charges and a spinon band picture. We also discuss the universality of central charges of the BLBQ family of models subjected to a magnetic field.

cond-mat.str-el↗

arXiv2021

Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce$_2$O$_2$FeSe$_2$ under hole and electron doping

The recent detailed study of quasi-one-dimensional iron-based ladders, with the $3d$ iron electronic density $n = 6$, has unveiled surprises, such as orbital-selective phases. However, similar studies for $n=6$ iron chains are still rare. Here, a three-orbital electronic Hubbard model was constructed to study the magnetic and electronic properties of the quasi-one-dimensional $n=6$ iron chain Ce$_2$O$_2$FeSe$_2$, with focus on the effect of doping. Specifically, introducing the Hubbard $U$ and Hund $J_{H}$ couplings and studying the model via the density matrix renormalization group, we report the ground-state phase diagram varying the electronic density away from $n=6$. For the realistic Hund coupling $J_{H}/U = 1/4$, several electronic phases were obtained, including a metal, orbital-selective Mott, and Mott insulating phases. Doping away from the parent phase, the competition of many tendencies leads to a variety of magnetic states, such as ferromagnetism, as well as several antiferromagnetic and magnetic "block" phases. In the hole-doping region, two different interesting orbital-selective Mott phases were found: OSMP1 (with one localized orbital and two itinerant orbitals) and OSMP2 (with two localized orbitals and one itinerant orbital). Moreover, charge disproportionation phenomena were found in special doping regions. We argue that our predictions can be tested by simple modifications in the original chemical formula of Ce$_2$O$_2$FeSe$_2$.

cond-mat.str-el↗

arXiv2021

Magnetization dynamics fingerprints of an excitonic condensate $t_{2g}^{4}$ magnet

The competition between spin-orbit coupling $λ$ and electron-electron interaction $U$ leads to a plethora of novel states of matter, extensively studied in the context of $t_{2g}^4$ and $t_{2g}^5$ materials, such as ruthenates and iridates. Excitonic magnets -- the antiferromagnetic state of bounded electron-hole pairs -- is a prominent example of phenomena driven by those competing energy scales. Interestingly, recent theoretical studies predicted that excitonic magnets can be found in the ground-state of spin-orbit-coupled $t_{2g}^4$ Hubbard models. Here, we present a detailed computational study of the magnetic excitations in that excitonic magnet, employing one-dimensional chains (via density matrix renormalization group) and small two-dimensional clusters (via Lanczos). Specifically, first we show that the low-energy spectrum is dominated by a dispersive (acoustic) magnonic mode, with extra features arising from the $λ=0$ state in the phase diagram. Second, and more importantly, we found a novel magnetic excitation forming a high-energy optical mode with the highest intensity at wavevector $q\to 0$. In the excitonic condensation regime at large $U$, we also have found a novel high-energy $π$-mode composed solely of orbital excitations. These unique fingerprints of the $t_{2g}^4$ excitonic magnet are important in the analysis of neutron and RIXS experiments.

cond-mat.str-el↗

arXiv2021

Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study

Motivated by experimental developments introducing the concept of spin-orbit separation, we study the real-space time evolution of an excitonic wave-packet using a two-orbital Hubbard model. The exciton is created by exciting an electron from a lower energy half-filled orbital to a higher energy empty orbital. We carry out the real-time dynamics of the resulting excitonic wave-packet, using the time-dependent density matrix renormalization group method. We find clear evidence of charge-spin and spin-orbit separation in real-space, by tracking the time evolution of local observables. We show that the velocity of the orbiton can be tuned by varying the inter-orbital interactions. We also present a comparative study of a hole (in one orbital) and exciton (in two orbitals) dynamics in one-dimensional systems. Moreover, we analyze the dynamics of an exciton with spin-flip excitation, where we observe fractionalized spinons induced by Hund's interaction.

cond-mat.str-el↗

arXiv2021

Magnetic states of quasi-one-dimensional iron chalcogenide Ba$_2$FeS$_3$

Quasi-one-dimensional iron-based ladders and chains, with the 3$d$ iron electronic density $n = 6$, are attracting considerable attention. Recently, a new iron chain system Ba$_2$FeS$_3$, also with $n = 6$, was prepared under high-pressure and high-temperature conditions. Here, the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered $\uparrow$-$\downarrow$-$\uparrow$-$\downarrow$ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard $U$ coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large $U/W$ ($W$ = bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba$_2$FeS$_3$ provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

cond-mat.str-el↗

arXiv2021

Origin of insulating ferromagnetism in iron oxychalcogenide Ce$_2$O$_2$FeSe$_2$

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron chalcogenide Ce$_2$O$_2$FeSe$_2$ but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund's coupling, and crystal-field splittings. Our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly-occupied and half-filled orbitals play a key role in stabilizing the FM order in Ce$_2$O$_2$FeSe$_2$. In addition, via many-body computational techniques applied to a multi-orbital Hubbard model, the phase diagram confirms the proposed FM mechanism, in agreement with experiments.

cond-mat.str-el↗

arXiv2021

Quantifying and controlling entanglement in the quantum magnet Cs$_2$CoCl$_4$

The lack of methods to experimentally detect and quantify entanglement in quantum matter impedes our ability to identify materials hosting highly entangled phases, such as quantum spin liquids. We thus investigate the feasibility of using inelastic neutron scattering (INS) to implement a model-independent measurement protocol for entanglement based on three entanglement witnesses: one-tangle, two-tangle, and quantum Fisher information (QFI). We perform high-resolution INS measurements on Cs$_2$CoCl$_4$, a close realization of the $S=1/2$ transverse-field XXZ spin chain, where we can control entanglement using the magnetic field, and compare with density-matrix renormalization group calculations for validation. The three witnesses allow us to infer entanglement properties and make deductions about the quantum state in the material. We find QFI to be a particularly robust experimental probe of entanglement, whereas the one- and two-tangles require more careful analysis. Our results lay the foundation for a general entanglement detection protocol for quantum spin systems.

cond-mat.str-el↗

arXiv2021

Intertwined charge, spin, and pairing orders in doped iron ladders

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe$_2$S$_3$. The model is constructed by using {\it ab initio} hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the $(π,0)$ magnetic ordering at half-filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard $U$ coupling, other magnetic patterns, such as $(0,π)$, are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half-filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intra-orbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge-density-wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.

cond-mat.str-el↗

arXiv2021

Peierls transition, ferroelectricity, and spin-singlet formation in the monolayer VOI$_2$

Using {\it ab initio} density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI$_2$ with a $3d^1$ electronic configuration. Our phonon calculations indicate that the orthorhombic $Pmm2$ FE-II phase is the most likely ground state, involving a ferroelectric distortion along the $a$-axis and V-V dimerization along the $b$-axis. Specifically, the "pseudo Jahn-Teller" effect caused by the coupling between empty V ($d_{xz/yz}$ and $d_{3z^2-r^2}$) and O $2p$ states is proposed as the mechanism that stabilizes the ferroelectric distortion from the paraelectric phase. Moreover, the half-filled metallic $d_{xy}$ band displays a Peierls instability along the $b$-axis, inducing a V-V dimerization. We also found very short-range antiferromagnetic coupling along the V-V chain due to the formation of nearly-decoupled spin singlets in the ground state.

cond-mat.str-el↗

arXiv2020

Simulating Spin Waves in Entropy Stabilized Oxides

The entropy stabilized oxide Mg$_{0.2}$Co$_{0.2}$Ni$_{0.2}$Cu$_{0.2}$Zn$_{0.2}$O exhibits antiferromagnetic order and magnetic excitations, as revealed by recent neutron scattering experiments. This observation raises the question of the nature of spin wave excitations in such disordered systems. Here, we investigate theoretically the magnetic ground state and the spin-wave excitations using linear spin-wave theory in combination with the supercell approximation to take into account the extreme disorder in this magnetic system. We find that the experimentally observed antiferromagnetic structure can be stabilized by a rhombohedral distortion together with large second nearest neighbor interactions. Our calculations show that the spin-wave spectrum consists of a well-defined low-energy coherent spectrum in the background of an incoherent continuum that extends to higher energies.

cond-mat.dis-nn↗

arXiv2020

Origin of the Magnetic and Orbital ordering in $α$-Sr$_2$CrO$_4$

Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $α$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the {\it ab initio} band structure near the Fermi level. The unique reverse splitting of $t_{2g}$ orbitals in $α$-Sr$_2$CrO$_4$, with the $3d^2$ electronic configuration for the Cr$^{4+}$ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground-state phase diagram for the two-dimensional compound $α$-Sr$_2$CrO$_4$. We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of $α$-Sr$_2$CrO$_4$, we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound $α$-Sr$_2$CrO$_4$, in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with $d_{xy}$ driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the $d_{xz}$ and $d_{yz}$ orbitals driving the orbital order.

cond-mat.str-el↗

arXiv2020

Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na$_2$FeSe$_2$

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali metal iron selenide compound Na$_2$FeSe$_2$ is presented. The novelty of this material is that the valence of iron is Fe$^{2+}$ contrary to most other iron-chain compounds with valence Fe$^{3+}$. Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the {\it ab initio} band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density matrix renormalization group and Lanczos methods, we constructed the ground state phase diagram. A robust region where the block state $\uparrow \uparrow \downarrow \downarrow \uparrow \uparrow \downarrow \downarrow$ is stabilized was unveiled. The analog state in iron ladders, employing 2$\times$2 ferromagnetic blocks, is by now well-established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order $\uparrow \downarrow \uparrow \downarrow \uparrow \downarrow \uparrow$ at very large Hubbard repulsion. At the block to staggered transition region, a novel phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration $\uparrow \uparrow \downarrow \uparrow \downarrow \downarrow \uparrow \downarrow$. Our predictions for Na$_2$FeSe$_2$ may guide crystal growers and neutron scattering experimentalists towards the realization of block states in one-dimensional iron-selenide chain materials.

cond-mat.str-el↗