arXiv subjects

Andrew J. Millis

Publications and source records attributed to Andrew J. Millis.

At least 181 records · Page 10Linked to original sources

arXiv2013

Designing ferromagnetism in vanadium-oxide based superlattices

Motivated by recent reports (Phys. Rev. B\textbf{80}, 241102) of room-temperature ferromagnetism in vanadium-oxide based superlattices, a single-site dynamical mean field study of the dependence of the paramagnetic-ferromagnetic phase boundary on superlattice geometry was performed. An examination of variants of the experimentally determined crystal structure indicate that ferromagnetism is found only in a small and probably inaccessible region of the phase diagram. Design criteria for increasing the range over which ferromagnetism might exist are proposed.

cond-mat.str-el↗

arXiv2013

Superconductivity and the Pseudogap in the two-dimensional Hubbard model

Recently developed numerical methods have enabled the explicit construction of the superconducting state of the Hubbard model of strongly correlated electrons in parameter regimes where the model also exhibits a pseudogap and a Mott insulating phase. $d_{x^2-y^2}$ symmetry superconductivity is found to occur in proximity to the Mott insulator, but separated from it by a pseudogapped nonsuperconducting phase. The superconducting transition temperature and order parameter amplitude are found to be maximal at the onset of the normal-state pseudogap. The emergence of superconductivity from the normal state pseudogap leads to a decrease in the excitation gap. All of these features are consistent with the observed behavior of the copper-oxide superconductors.

cond-mat.str-el↗

arXiv2013

Theory of ferromagnetism in vanadium-oxide based perovskites

The conditions under which ferromagnetism may occur in transition metal oxides with partially filled $t_{2g}$ shells such as vanadium-based perovskites are studied using a combination of density functional and single-site dynamical mean field methods. For reasonable values of the correlation strength, rotations of the VO$_6$ octahedra play an important role in enabling ferromagnetism, with ferromagnetism typically occurring for rotations larger than a nonzero critical value. Ferromagnetism is suppressed near the Mott insulating phase but the phase boundary is otherwise only weakly dependent on carrier concentration. Design rules are suggested for new oxide systems exhibiting ferromagnetism.

cond-mat.str-el↗

arXiv2013

Engineering Correlation Effects via Artificially Designed Oxide Superlattices

Ab initio calculations are used to predict that a superlattice composed of layers of LaTiO3 and LaNiO3 alternating along the [001] direction is a S=1 Mott insulator with large magnetic moments on the Ni sites, negligible moments on the Ti sites and a charge transfer gap set by the energy difference between Ni d and Ti d states, distinct from conventional Mott insulators. Correlation effects are enhanced on the Ni sites via filling the oxygen p states and reducing the Ni-O-Ni bond angle. Small hole (electron) doping of the superlattice leads to a two-dimensional single-band situation with holes (electrons) residing on Ni dx2-y2 (Ti dxy) orbital and coupled to antiferromagnetically correlated spins in the NiO2 layer.

cond-mat.mtrl-sci↗

arXiv2013

Superconducting and Pseudogap effects on the interplane conductivity and Raman scattering cross section in the two dimensional Hubbard Model

Cluster dynamical mean field methods are used to calculate the superconductivity-induced changes in the interplane conductivity and Raman scattering cross section of the two dimensional Hubbard model. When superconductivity emerges from the pseudogap, the superconducting response is found to be diminished in amplitude, broadened and, in the case of the interplane conductivity, shifted to higher frequency. The results are in agreement with data on high temperature copper-oxide superconductors indicating that the Hubbard model contains the essential low energy physics of the pseudogap and its interplay with superconductivity in the cuprates.

cond-mat.str-el↗

arXiv2013

Charge density distribution and optical response of the LaAlO3/SrTiO3 interface

We present calculations of the charge density profile, subband occupancy and ellipsometry spectra of the electron gas at the LaAlO3/SrTiO3 interface. The calculations employ self-consistent Hartree and random phase approximations, a tight binding parametrization of the band structure and a model for the optical phonon of SrTiO3. The dependence of the spatial structure and occupancy of subbands on the magnitude of the polarization charge at the interface and the dielectric function is determined. The interface-confined subbands may be labelled by the symmetry (xy, xz, or yz) of the Ti d-orbitals from which they mainly derive. The xy-derived band nearest the interface contains the major proportion of the electronic charge, but a large number of more distant, slightly occupied xy-derived bands are also found. Depending on the magnitude of the polarization charge, zero, one, or two xz/yz derived subbands are found. When present, these xz/yz bands give the dominant contribution to the long-distance tail of the interface charge. The response to applied ac electric fields polarized parallel and perpendicular to the interface is calculated and the results are presented in terms of ellipsometry angles. Two features are found: a dip in the spectrum near the LO feature of the STO phonon and a peak at the higher energy. We show that the form and magnitude of the dip is related to the Drude response of carriers moving in the plane of the interface while the peak arises from the plasmon excitation of the xz and yz electrons. The relation of the features of the subband occupancies and the in-plane conductivities is given.

cond-mat.str-el↗

arXiv2013

Sum rule violation in self-consistent hybridization expansions

We show that for multi-orbital quantum impurity models the non-crossing approximation and one-crossing approximation versions of the self-consistent hybridization expansions violate the sum rules relating the coefficients of the high-frequency expansion of the self energy and the product of the self energy and Green function to thermodynamic expectation values. Comparison of non-crossing/one-crossing results to numerically exact quantum Monte-Carlo calculations shows that the consistency with sum rules provides a useful estimate of the reliability of the approximations. The sum rule violations are more pronounced, and therefore the quality of the non-crossing/one-crossing approximation is poorer, in situations with multiple orbitals and away from particle-hole symmetry but becomes less severe as the correlation strength increases. The one crossing approximation is markedly superior to the non-crossing approximation.

cond-mat.str-el↗

arXiv2013

Suppression of superconductivity by Neel-type magnetic fluctuations in the iron pnictides

Motivated by recent experimental detection of Neel-type ($(π,π)$) magnetic fluctuations in some iron pnictides, we study the impact of competing $(π,π)$ and $(π,0)$ spin fluctuations on the superconductivity of these materials. We show that, counter-intuitively, even short-range, weak Neel fluctuations strongly suppress the $s^{+-}$ state, with the main effect arising from a repulsive contribution to the $s^{+-}$ pairing interaction, complemented by low frequency inelastic scattering. Further increasing the strength of the Neel fluctuations leads to a low-$T_{c}$ d-wave state, with a possible intermediate $s+id$ phase. The results suggest that the absence of superconductivity in a series of hole-doped pnictides is due to the combination of short-range Neel fluctuations and pair-breaking impurity scattering, and also that $T_{c}$ of optimally doped pnictides could be further increased if residual $(π,π)$ fluctuations were reduced.

cond-mat.supr-con↗

arXiv2012

Energetics of superconductivity in the two dimensional Hubbard model

The energetics of the interplay between superconductivity and the pseudogap in high temperature superconductivity is examined using the eight-site dynamical cluster approximation to the two dimensional Hubbard model. Two regimes of superconductivity are found: a weak coupling/large doping regime in which the onset of superconductivity causes a reduction in potential energy and an increase in kinetic energy, and a strong coupling regime in which superconductivity is associated with an increase in potential energy and decrease in kinetic energy. The crossover between the two regimes is found to coincide with the boundary of the normal state pseudogap, providing further evidence of the unconventional nature of superconductivity in the pseudogap regime. However the absence, in the strongly correlated but non-superconducting state, of discernibly nonlinear response to an applied pairing field, suggests that resonating valence bond physics is not the origin of the kinetic-energy driven superconductivity.

cond-mat.str-el↗

arXiv2012

Numerically Exact Long Time Magnetization Dynamics at the Nonequilibrium Kondo Crossover of the Anderson Impurity Model

We investigate the dynamical and steady-state spin response of the nonequilibrium Anderson model to magnetic fields, bias voltage, and temperature using a numerically exact method combining a bold-line quantum Monte Carlo technique with the memory function formalism. We obtain converged results in a range of previously inaccessible regimes, in particular the crossover to the Kondo domain. We provide detailed predictions for novel nonequilibrium phenomena, including non-monotonic temperature dependence of observables at high bias voltage and oscillatory quench dynamics at high magnetic fields.

cond-mat.str-el↗

arXiv2012

Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides

Dynamical mean field theory calculations are used to show that for late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen ions. Insulating behavior is found only for a narrow range of d-occupancy, irrespective of the size of the intra-d Coulomb repulsion. The result is useful in interpreting 'density functional +U' and 'density functional plus dynamical mean field' methods in which additional correlations are applied to a specific set of orbitals and an important role is played by the 'double counting correction' which dictates the occupancy of these correlated orbitals. General considerations are presented and are illustrated by calculations for two representative transition metal oxide systems: layered perovskite Cu-based "high-Tc" materials, an orbitally non-degenerate electronically quasi-two dimensional systems, and pseudocubic rare earch nickelates, an orbitally degenerate electronically three dimensional system. Density functional calculations yield d-occupancies very far from the Mott metal-insulator phase boundary in the nickelate materials, but closer to it in the cuprates, indicating the sensitivity of theoretical models of the cuprates to the choice of double counting correction and corroborating the critical role of lattice distortions in attaining the experimentally observed insulating phase in the nickelates.

cond-mat.str-el↗

arXiv2012

Theory of the magnetic and metal-insulator transitions in RNiO3 bulk and layered structures

A slave rotor-Hartree Fock formalism is presented for studying the properties of the p-d model describing perovskite transition metal oxides, and a flexible and efficient numerical formalism is developed for its solution. The methodology is shown to yield, within an unified formulation, the significant aspects of the rare earth nickelate phase diagram, including the paramagnetic metal state observed for the LaNiO3 and the correct ground-state magnetic order of insulating compounds. It is then used to elucidate ground state changes occurring as morphology is varied from bulk to strained and un-strained thin-film form. For ultrathin films, epitaxial strain and charge-transfer to the apical out-of-plane oxygen sites are shown to have significant impact on the phase diagram.

cond-mat.str-el↗

arXiv2012

Spin-exchange-induced dimerization of an atomic 1-D system

Using low-temperature scanning tunneling microscopy, we demonstrate an unambiguous 1-D system that surprisingly undergoes a CDW instability on a metallic substrate. Our ability to directly and quantitatively measure the structural distortion of this system provides an accurate reference for comparison with first principles theory. In comparison to previously proposed physical mechanisms, we attribute this particular 1-D CDW instability to a ferromagnetic state. We show that though the linear arrayed dimers are not electronically isolated, they are magnetically independent, and hence can potentially serve as a binary spin-memory system.

cond-mat.str-el↗

arXiv2012

Site-selective Mott transition in rare earth nickelates

A combination of density functional and dynamical mean field theory calculations are used to show that the remarkable metal-insulator transition in the rare earth nickelate perovskites arise from a site-selective Mott phase, in which the $d$-electrons on a half of the Ni ions are localized to form a fluctuating moment while the $d$-electrons on other Ni ions form a singlet with holes on the surrounding oxygen ions. The calculation reproduces key features observed in the nickelate materials, including an insulating gap in the paramagnetic state, a strong variation of static magnetic moments among Ni sites and an absence of "charge order". A connection between structure and insulating behavior is documented. The site-selective Mott transition may be a more broadly applicable concept in the description of correlated materials.

cond-mat.str-el↗

arXiv2012

Two-particle response in Cluster Dynamical Mean-Field Theory: Formalism and application to the Raman Response of High-temperature Superconductors

A method is presented for the unbiased numerical computation of two-particle response functions of correlated electron materials via a solution of the dynamical mean-field equations in the presence of a perturbing field. The power of the method is demonstrated via a computation of the Raman $B_{1g}$ and $B_{2g}$ scattering intensities of the two dimensional Hubbard model, in parameter regimes believed to be relevant to high-temperature superconductivity. The theory reproduces the `two-magnon' peak characteristic of the Raman intensity of the insulating parent compounds of high-$T_c$ copper oxide superconductors and shows how it evolves to a quasiparticle response as carriers are added. The method can be applied in any situation where a solution of the equilibrium dynamical mean-field equations is feasible.

cond-mat.str-el↗

arXiv2011

High-frequency asymptotic behavior of self-energies in quantum impurity models

We present explicit expressions for the high-frequency asymptotic behavior of electron self-energy of general quantum impurity models, which may be useful for improving the convergence of dynamical mean-field calculations and for the analytic continuation of the electron self-energy. We also give results, expressed in more physical terms, for the two-orbital and three-orbital rotationally invariant Slater-Kanamori interactions, in order to facilitate calculations of transition metal oxides.

cond-mat.str-el↗

arXiv2011

Current driven defect unbinding transition in an XY ferromagnet

A Keldysh-contour effective field theory is derived for magnetic vortices in the presence of current flow. The effect of adiabatic and non-adiabatic spin transfer torques on vortex motion is highlighted. Similarities to and differences from the superconducting case are presented and explained. Current flow across a magnetically ordered state is shown to lead to a defect-unbinding phase transition which is intrinsically nonequilibrium in the sense of not being driven by a variation in effective temperature. The dependence of the density of vortices on the current density is determined.

cond-mat.str-el↗

arXiv2011

Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2

Over the last years, superconductivity has been discovered in several families of iron-based compounds. Despite intense research, even basic electronic properties of these materials, such as Fermi surfaces, effective electron masses, or orbital characters are still subject to debate. Here, we address an issue that has not been considered before, namely the consequences of dynamical screening of the Coulomb interactions among Fe-d electrons. We demonstrate its importance not only for correlation satellites seen in photoemission spectroscopy, but also for the low-energy electronic structure. From our analysis of the normal phase of BaFe2As2 emerges the picture of a strongly correlated compound with strongly doping- and temperature-dependent properties. In the hole overdoped regime, an incoherent metal is found, while Fermi-liquid behavior is recovered in the undoped compound. At optimal doping, the self-energy exhibits an unusual square-root energy dependence which leads to strong band renormalizations near the Fermi level.

cond-mat.str-el↗