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Jeroen van den Brink

Publications and source records attributed to Jeroen van den Brink.

At least 307 records · Page 17Linked to original sources

Resonant Inelastic X-ray Scattering on Spin-Orbit Coupled Insulating Iridates

We determine how the elementary excitations of iridium-oxide materials, which are dominated by a strong relativistic spin-orbit coupling, appear in Resonant Inelastic X-ray Scattering (RIXS). Whereas the RIXS spectral weight at the L2 x-ray edge vanishes, we find it to be strong at the L3-edge. Applying this to Sr2IrO4, we observe that RIXS, besides being sensitive to local doublet to quartet transitions, meticulously maps out the strongly dispersive delocalized excitations of the low-lying spin-orbit doublets.

cond-mat.str-el↗

High-Tc ferrolectricity emerging from magnetic degeneracy in cupric oxide

Cupric oxide is multiferroic at unusual high temperatures. From density functional calculations we find that the low-T magnetic phase is paraelectric and the higher-T one ferroelectric, with a size and direction of polarization in good agreement with experiment. By mapping of the ab initio results on an effective spin model we find with Monte Carlo that in the high-T magnetic state non-collinearity and inversion symmetry breaking stabilize each other via the Dzyaloshinskii Moriya interaction. This leads to a novel mechanism for multiferroicity, with the particular property that non-magnetic impurities enhance the effect.

cond-mat.str-el↗

Spin-spiral states in undoped manganites

The experimental observation of multiferroic behavior in perovskite manganites with a spiral spin structure demands to clarify the origin of these magnetic states and their relation to ferroelectricity. We show that spin-spiral phases with diagonal wavevector and also the E-type phase exist for intermediate values of the Hund's rule and the Jahn-Teller coupling in the orbitally ordered and insulating state of the standard two-band model Hamiltonian for manganites. Our results support the spin-current mechanism for ferroelectricity and present an alternative view to earlier conclusions where frustrating superexchange couplings were crucial to obtain spin-spiral states.

cond-mat.str-el↗

Strong Three-magnon Scattering in Cuprates by Resonant X-rays

We show that Resonant Inelastic X-ray scattering (RIXS) is sensitive to three-magnon excitations in cuprates. Even if it requires three electrons to simultaneously flip their spin, the RIXS tri-magnon scattering amplitude is not small. At the Cu $L$-edge its intensity is generally larger than the bi-magnon one and at low transferred momentum even larger than the single-magnon intensity. At the copper $M$-edge the situation is yet more extreme: in this case three-magnon scattering is dominating over all other magnetic channels.

cond-mat.str-el↗

Effect of Curvature on the Electronic Structure and Bound State Formation in Rolled-up Nanotubes

We analyze the electronic properties of a two-dimensional electron gas rolled-up into a nanotube by both numerical and analytical techniques. The nature and the energy dispersion of the electronic quantum states strongly depend upon the geometric parameters of the nanotube: the typical radius of curvature and the number of windings. The effect of the curvature results in the appearance of atomic-like bound states localized near the points of maximum curvature. For a two-dimensional sheet rolled up into an Archimedean spiral we find that the number of bound states is equal to the number of windings of the spiral.

cond-mat.mes-hall↗

Theoretical prediction of multiferroicity in double perovskite Y$_2$NiMnO$_6$

We put forward double perovskites of the R$_2$NiMnO$_6$ family (with $R$ a rare-earth atom) as a new class of multiferroics on the basis of {\it ab initio} density functional calculations. We show that changing $R$ from La to Y drives the ground-state from ferromagnetic to antiferromagnetic with $\uparrow\uparrow\downarrow\downarrow$ spin patterns. This E$^*$-type ordering breaks inversion symmetry and generates a ferroelectric polarization of few $μC/cm^2$. By analyzing a model Hamiltonian we understand the microscopic origin of this transition and show that an external electric field can be used to tune the transition, thus allowing electrical control of the magnetization.

cond-mat.str-el↗

Evidence for multiferroicity in TTF-CA organic molecular crystals

We show by means of ab-initio calculations that the organic molecular crystal TTF-CA is multiferroic: it has an instability to develop spontaneously both ferroelectric and magnetic ordering. Ferroelectricity is driven by a Peierls transition of the TTF-CA in its ionic state. Subsequent antiferromagnetic ordering strongly enhances the opposing electronic contribution to the polarization: it is so large that it switches the direction of the total ferroelectric moment. Within an extended Hubbard model we capture the essence of the electronic interactions in TTF-CA, confirm the presence of a multiferroic groundstate and clarify how this state develops microscopically.

cond-mat.mtrl-sci↗

Multiferroicity in rare-earth nickelates RNiO3

We show that charge ordered rare-earth nickelates of the type RNiO3 (R= Ho, Lu, Pr and Nd) are multiferroic with very large magnetically induced ferroelectric (FE) polarizations. This we determine from first principles electronic structure calculations. The emerging FE polarization is directly tied to the long-standing puzzle of which kind of magnetic ordering is present in this class of materials: its direction and size indicate the type of ground-state spin configuration that is realized. Vice versa, the small energy differences between the different magnetic orderings suggest that a chosen magnetic ordering can be stabilized by cooling the system in presence of an electric field.

cond-mat.str-el↗

Magnetically induced electronic ferroelectricity in half-doped manganites

Using a joint approach of density functional theory and model calculations, we demonstrate that a prototypical charge ordered half-doped manganite, La$_{1/2}$Ca$_{1/2}$MnO$_3$ is multiferroic. The combination of a peculiar charge-orbital ordering and a tendency to form spin dimers breaks inversion symmetry, leads to a ferroelectric ground-state with a polarization up to several $μC/cm^2$. The presence of improper ferroelectricity does not depend on hotly debated structural details of this material: in the Zener-polaron structure we find a similar dramatic ferroelectric response with a large polarization of purely magnetic origin.

cond-mat.mtrl-sci↗

Mott State and Quantum Critical Points in Rare-Earth Oxypnictides $RO_{1-x}F_xFeAs$ ($R=La, Sm, Nd, Pr, Ce$)

We investigate the magnetic phase diagram of the newly discovered iron-based high temperature oxypnictide superconductors of the type RO$_{1-x}$F$_x $FeAs, with rare earths R=La, Sm, Nd, Pr and Ce by means of {\it ab initio} SGGA and SGGA+U density functional computations. We find undoped LaOFeAs to be a Mott insulator when incorporating electronic correlations via SGGA+U for any physically relevant value of $U$. The doped compounds are according to SGGA conductors with a transition from an antiferromagnetic to a non-magnetic state at a hole doping of concentration $x_c$=0.075 for R=Nd, Pr and at electron doping $x_c$=0.25 for Ce and 0.6 for Sm. Superconductivity in these rare-earth oxypnictides thus appears in the vicinity of a magnetic quantum critical point where electronic correlations are expected to play an important role because of the vicinity of a Mott insulating state at zero doping.

cond-mat.supr-con↗

Charge ordering and magnetism in quarter-filled Hubbard-Holstein model

We study a two-dimensional Hubbard-Holstein model with phonons treated in the adiabatic limit. A Hartree-Fock decomposition is employed for the Hubbard term. A range of electronic densities are discussed with special emphasis on the quarter-filling ($n=0.5$). We argue that the quarter-filled system is relevant for the electronic properties observed at the interface between LaAlO$_3$ and SrTiO$_3$, where half-electron per unit cell is transferred to the TiO$_2$ layer as a consequence of the polar discontinuity at the interface. In addition to presenting the overall phase diagrams, we identify an interesting charge-ordered antiferromagnetic phase for $n=0.5$, which was also reported recently in the ab-initio study of the LaAlO$_3$-SrTiO$_3$ interface.

cond-mat.str-el↗

Multiferroicity due to charge ordering

In this contribution to the special issue on multiferroics we focus on multiferroicity driven by different forms of charge ordering. We will present the generic mechanisms by which charge ordering can induce ferroelectricity in magnetic systems. There is a number of specific classes of materials for which this is relevant. We will discuss in some detail $(i)$ perovskite manganites of the type (PrCa)MnO$_3$, $(ii)$ the complex and interesting situation in magnetite Fe$_3$O$_4$, $(iii)$ strongly ferroelectric frustrated LuFe$_2$O$_4$, $(iv)$ an example of a quasi one-dimensional organic system. All these are "type-I" multiferroics, in which ferroelectricity and magnetism have different origin and occur at different temperatures. In the second part of this article we discuss "type-II" multiferroics, in which ferroelectricity is completely {\it due to} magnetism, but with charge ordering playing important role, such as $(v)$ the newly-discovered multiferroic Ca$_3$CoMnO$_6$, $(vi)$ possible ferroelectricity in rare earth perovskite nickelates of the type RNiO$_3$, $(vii)$ multiferroic properties of manganites of the type RMn$_2$O$_5$, $(viii)$ of perovskite manganites with magnetic E-type ordering and $(ix)$ of bilayer manganites.

cond-mat.mtrl-sci↗

Magnetic Excitations in La2CuO4 probed by Indirect Resonant Inelastic X-ray Scattering

Recent experiments on La$_2$CuO$_4$ suggest that indirect resonant inelastic X-ray scattering (RIXS) might provide a probe for transversal spin dynamics. We present in detail a systematic expansion of the relevant magnetic RIXS cross section by using the ultrashort core-hole lifetime (UCL) approximation. We compute the scattering intensity and its momentum dependence in leading order of the UCL expansion. The scattering is due to two-magnon processes and is calculated within a linear spin-wave expansion of the Heisenberg spin model for this compound, including longer range and cyclic spin interactions. We observe that the latter terms in the Hamiltonian enhance the first moment of the spectrum if they strengthen the antiferromagnetic ordering. The theoretical spectra agree very well with experimental data, including the observation that scattering intensity vanishes for the transferred momenta ${\bf q} = (0,0)$ and ${\bf q} = (π,π)$. We show that at finite temperature there is an additional single-magnon contribution to the scattering with a spectral weight proportional to $T^3$. We also compute the leading corrections to the UCL approximation and find them to be small, putting the UCL results on a solid basis. All this univocally points to the conclusion that the observed low temperature RIXS intensity in La$_2$CuO$_4$ is due to two-magnon scattering.

cond-mat.str-el↗

Schrodinger-Newton equation as a possible generator of quantum state reduction

It has been suggested by Diosi and Penrose that the occurrence of quantum state reduction in macroscopic objects is related to a manifestation of gravitational effects in quantum mechanics. Although within Penrose's framework the dynamics of the quantum state reduction is not prescribed, it was suggested that the so called Schrodinger-Newton equation can be used to at least identify the resulting classical end states. Here we analyze the extent to which the Schrodinger-Newton equation can be used as a model to generate a full, time dependent description of the quantum state reduction process. We find that when supplied with an imaginary gravitational potential, the Schrodinger-Newton equation offers a rationalisation for some of the hitherto unexplained characteristics of quantum state reduction. The description remains incomplete however, because it is unclear how to fully recover Born's rule.

quant-ph↗

Electronic correlations decimate the ferroelectric polarization of multiferroic HoMn2O5

We show that electronic correlations decimate the intrinsic ferroelectric polarization of the recently discovered class of multiferroic manganites RMn$_2$O$_5$, where R is a rare earth element. Such is manifest from {\it ab initio} bandstructure computations that account for the strong local Coulomb interactions between the manganese 3d electrons --the root of magnetism in these materials. When including these the computed electronic, magnetic and lattice structure of multiferroic HoMn$_2$O$_5$ results in an amplitude and direction of polarization that is in accordance with experiment. The microscopic mechanism behind the decimation is a near cancellation of the ionic polarization induced by ferroelectric lattice displacements and the electronic one caused by valence charge redistributions.

cond-mat.mtrl-sci↗

Substrate-induced bandgap in graphene on hexagonal boron nitride

We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density functional calculations. The most stable configuration has one carbon atom on top of a boron atom, the other centered above a BN ring. The resulting inequivalence of the two carbon sites leads to the opening of a gap of 53 meV at the Dirac points of graphene and to finite masses for the Dirac fermions. Alternative orientations of the graphene sheet on the BN substrate generate similar band gaps and masses. The band gap induced by the BN surface can greatly improve room temperature pinch-off characteristics of graphene-based field effect transistors.

cond-mat.mtrl-sci↗

KCrF_3: Electronic Structure, Magnetic and Orbital Ordering from First Principles

The electronic, magnetic and orbital structures of KCrF_3 are determined in all its recently identified crystallographic phases (cubic, tetragonal, and monoclinic) with a set of {\it ab initio} LSDA and LSDA+U calculations. The high-temperature undistorted cubic phase is metallic within the LSDA, but at the LSDA+U level it is a Mott insulator with a gap of 1.72 eV. The tetragonal and monoclinic phases of KCrF_3 exhibit cooperative Jahn-Teller distortions concomitant with staggered 3x^2-r^2/3y^2-r^2 orbital order. We find that the energy gain due to the Jahn-Teller distortion is 82/104 meV per chromium ion in the tetragonal/monoclinic phase, respectively. These phases show A-type magnetic ordering and have a bandgap of 2.48 eV. In this Mott insulating state KCrF_3 has a substantial conduction bandwidth of 2.1 eV, leading to the possibility for the kinetic energy of charge carriers in electron- or hole-doped derivatives of KCrF_3 to overcome the polaron localization at low temperatures, in analogy with the situation encountered in the colossal magnetoresistive manganites.

cond-mat.str-el↗

Spontaneous Symmetry Breaking and Decoherence in Superconductors

We show that superconductors have a thin spectrum associated with spontaneous symmetry breaking similar to that of antiferromagnets, while still being in full agreement with Elitzur's theorem, which forbids the spontaneous breaking of local (gauge) symmetries. This thin spectrum in the superconductors consists of in-gap states that are associated with the spontaneous breaking of a global phase symmetry. In qubits based on mesoscopic superconducting devices, the presence of the thin spectrum implies a maximum coherence time which is proportional to the number of Cooper pairs in the device. Here we present the detailed calculations leading up to these results and discuss the relation between spontaneous symmetry breaking in superconductors and the Meissner effect, the Anderson-Higgs mechanism and the Josephson effect. Whereas for the Meissner effect a symmetry breaking of the phase of the superconductor is not required, it is essential for the Josephson effect.

cond-mat.supr-con↗