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K and Mn co-doped BaCd2As2: a hexagonal structured bulk diluted magnetic semiconductor with large magnetoresistance

A bulk diluted magnetic semiconductor was found in the K and Mn co-doped BaCd2As2 system. Different from recently reported tetragonal ThCr2Si2-structured II-II-V based(Ba,K)(Zn,Mn)2As2, the Ba1-yKyCd2-xMnxAs2 system has a hexagonal CaAl2Si2-type structure with the Cd2As2 layer forming a honeycomb-like network. The Mn concentration reaches up to its x ? 0.4. Magnetization measurements show that the samples undergo ferromagnetic transitions with Curie temperature up to 16 K. With low coercive field less than 10 Oe and large magnetoresistence of about -70%, the hexagonal structured Ba1-yKyCd2-xMnxAs2 can be served as a promising candidate for spin manipulations.

cond-mat.str-el↗

Ground-state magnetic phase diagram of bow-tie graphene nanoflakes in external magnetic field

The magnetic phase diagram of a ground state is studied theoretically for graphene nanoflakes of bow-tie shape and various size in external in-plane magnetic field. The tight-binding Hamiltonian supplemented with Hubbard term is used to model the electronic structure of the systems in question. The existence of the antiferromagnetic phase with magnetic moments localized at the sides of the bow-tie is found for low field and a field-induced spin-flip transition to ferromagnetic state is predicted to occur in charge-undoped structures. For small nanoflake doped with a single charge carrier the low-field phase is ferrimagnetic and a metamagnetic transition to ferromagnetic ordering can be forced by the field. The critical field is found to decrease with increasing size of the nanoflake. The influence of diagonal and off-diagonal disorder on the mentioned magnetic properties is studied. The effect of off-diagonal disorder is found to be more important than this of diagonal disorder, leading to significantly widened distribution of critical fields for disordered population of nanoflakes.

cond-mat.mes-hall↗

Magnetic orders of LaTiO$_3$ under epitaxial strain: a first-principles study

Perovskite LaTiO$_3$ bulk is a typical Mott-insulator with G-type antiferromagnetic order. In this work, the biaxial strain effects on the ground magnetic order of LaTiO$_3$ films grown on various substrates have been studied. For the compressive strain, LaTiO$_3$ films grown on LaAlO$_3$, LaGaO$_3$, and SrTiO$_3$ substrates undergo a phase transition from the original G-type antiferromagnet to A-type antiferromagnet. The underlying physical mechanisms are the lattice distortions tunned by strain. While for the tensile strain, the BaTiO$_3$ and LaScO$_3$ substrates have been tested, which show a tendency to transit the LaTiO$_3$ to the C-type antiferromagnet. Furthermore, our calculations find that the magnetic transitions under epitaxial strain do not change the insulating fact of LaTiO$_3$.

cond-mat.mtrl-sci↗

Linear Response Theory for the Density Matrix Renormalization Group: Efficient Algorithms for Strongly Correlated Excited States

Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [Dorando et al., J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [Haegeman et al., Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.

cond-mat.str-el↗

Realizing three-dimensional artificial spin ice by stacking planar nanoarrays

Artificial spin ice is a frustrated magnetic two-dimensional nano-material, recently employed to study variety of tailor-designed unusual collective behaviours. Recently proposed extensions to three dimensions are based on self-assembly techniques and allow little control over geometry and disorder. We present a viable design for the realization of a three-dimensional artificial spin ice with the same level of precision and control allowed by lithographic nano-fabrication of the popular two-dimensional case. Our geometry is based on layering already available two-dimensional artificial spin ice and leads to an arrangement of ice-rule-frustrated units which is topologically equivalent to that of the tetrahedra in a pyrochlore lattice. Consequently, we show, it exhibits a genuine ice phase and its excitations are, as in natural spin ice materials, magnetic monopoles interacting via Coulomb law.

cond-mat.mes-hall↗

Observation of strontium segregation in LaAlO$_{3}$/SrTiO$_{3}$ and NdGaO$_{3}$/SrTiO$_{3}$ oxide heterostructures by X-ray photoemission spectroscopy

LaAlO$_{3}$ and NdGaO$_{3}$ thin films of different thickness have been grown by pulsed laser deposition on TiO$_2$-terminated SrTiO$_{3}$ single crystals and investigated by soft X-ray photoemission spectroscopy. The surface sensitivity of the measurements has been tuned by varying photon energy $hν$ and emission angle $Θ$. In contrast to the core levels of the other elements, the Sr $3d$ line shows an unexpected splitting for higher surface sensitivity, signaling the presence of a second strontium component. From our quantitative analysis we conclude that during the growth process Sr atoms diffuse away from the substrate and segregate at the surface of the heterostructure, possibly forming strontium oxide.

cond-mat.str-el↗

Dominant role of oxygen vacancies in electrical properties of unannealed LaAlO3/SrTiO3 interfaces

We report that in unannealed LaAlO3/SrTiO3 (LAO/STO) heterostructures the critical thickness for the appearance of the two-dimensional electron gas can be less than 4 unit cell (uc), the interface is conducting even for STO substrates with mixed terminations and the low-temperature resistance upturn in LAO/STO heterostructures with thick LAO layers strongly depends on laser fluence. Our experimental results provide fundamental insights into the different roles played by oxygen vacancies and polarization catastrophe in the two-dimensional electron gas in crystalline LAO/STO heterostructures.

cond-mat.mtrl-sci↗

Fano interference and a slight fluctuation of the Majorana hallmark

According to the Phys. Rev. B 84, 201308(R) (2011), an isolated Majorana state bound to one edge of a long enough Kitaev chain in the topological phase and connected to a quantum dot, results in a robust transmittance of $1/2$ at zero-bias. In this work, we show that the removal of such a hallmark can be achieved by using a metallic surface hosting two adatoms in a scenario where there is a lack of symmetry in the Fano effect, which is feasible by coupling the Kitaev chain to one of these adatoms. Thus in order to detect this feature experimentally, one should apply the following two-stage procedure: (i) first, attached to the adatoms, one has to lock AFM tips in opposite gate voltages (symmetric detuning of the levels) and measure by an STM tip, the zero-bias conductance; (ii) thereafter, the measurement of the conductance is repeated with the gates swapped. For the absolute value of the detuning away from the Fermi energy and in the case of strong coupling tip-host, this approach reveals in the transmittance, a persistent dip placed at zero-bias and immune to the aforementioned permutation, but characterized by an amplitude that fluctuates slightly around $1/2$. However, in the case of a tip acting as a probe, the adatom decoupled from the Kitaev chain becomes completely inert and no fluctuation is observed. Therefore, the STM tip must be considered in the same footing as the "host+adatoms" system. As a result, we have found that despite the small difference between these two Majorana dips, the zero-bias transmittance as a function of the symmetric detuning yields two distinct behaviors, in which one of them is unpredictable by the standard Fano's theory. Therefore, to access such a non trivial pattern of Fano interference, the hypothesis of the STM tip acting as a probe should be discarded.

cond-mat.str-el↗

Low-temperature magnetism in the honeycomb systems SrLn2O4

Recent progress in the understanding of the complex magnetic properties of the family of rare-earth strontium oxides, SrLn2O4, is reviewed. These compounds consisting of hexagons and triangles are affected by geometrical frustration and therefore exhibit its characteristic features, such as a significant reduction of magnetic ordering temperatures and complex phase diagrams in an applied field. Some of the observed features appear to be rather remarkable even in the context of the unusual behavior associated with geometrically frustrated magnetic systems. Of particular interest is the coexistence at the lowest temperature of different magnetic structures (exhibiting either long or short-range order) characterized by different propagation vectors in materials without significant chemical or structural disorder.

cond-mat.str-el↗

Reduction of critical field for magnetic and orbital-ordering phase transition in impurity-substituted Nd$_{0.45}$Sr$_{0.55}$MnO$_3$ crystal

We have investigated the Mn-site substitution effect in Nd$_{0.45}$Sr$_{0.55}$MnO$_3$ single crystal, which has an $A$-type layered antiferromagnetic ($A$-AFM) phase with the 3$d_{x^2-y^2}$-type orbital-order. Substitution of Fe or Ga for Mn-site suppresses both the $A$-AFM order and competing ferromagnetic (FM) correlation whereas Cr substitution suppresses only the $A$-AFM order but reactivates the underlying FM correlation via double-exchange mechanism along the AFM coupled $c$-direction. In Nd$_{0.45}$Sr$_{0.55}$Mn$_{0.95}$Cr$_{0.05}$O$_3$, the $A$-AFM state with the orbital-order is changed into the orbital-disordered three-dimensional FM metallic state by applying magnetic field of $μ_0 H = 12$ T, which is much smaller than that of the parent compound Nd$_{0.45}$Sr$_{0.55}$MnO$_3$.

cond-mat.str-el↗

Electron Correlations and Two-Photon States in Polycyclic Aromatic Hydrocarbon Molecules: A Peculiar Role of Geometry

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene and circumcoronene, all possessing $D_{6h}$ point group symmetry versus ovalene with $D_{2h}$ symmetry, within the Pariser-Parr-Pople model of interacting $π$-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for $D_{6h}$ group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in $D_{2h}$ ovalene but not in those with $D_{6h}$ symmetry.

cond-mat.str-el↗

Raman spectra and Magnetization of all-ferromagnetic superlattices grown on (110) oriented SrTiO3

Superlattices consist of two ferromagnets La0.7Sr0.3MnO3(LSMO)and SrRuO3(SRO) were grown in (110)-orientation on SrTiO3(STO) substrates. The x-ray diffraction and Raman spectra of these superlattices show the presence of in-plane compressive strain and orthorhombic structure of less than 4 u.c. thick LSMO spacer,respectively. Magnetic measurements reveal several features including reduced magnetization, enhanced coercivity, antiferromagnetic coupling, and switching from antiferromagnetic to ferromagnetic coupling with magnetic field orientations. These magnetic properties are explained by the observed orthorhombic structure of spacer LSMO in Raman scattering which occurs due to the modification in the stereochemistry of Mn at the interfaces of SRO and LSMO.

cond-mat.mtrl-sci↗

First Principles Study of the Magnetic Properties of LaOMnAs

Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type antiferromagnetic order within the $ab$ plane but coupled ferromagnetically between planes, in agreement with recent neutron investigations. The electronic band structures suggest an insulating state which is driven by the particular G-type magnetic order, while a metallic state accompanies the ferromagnetic order. This relation between magnetism and conductance may be helpful to qualitatively understand the giant magnetoresistance effects.

cond-mat.mtrl-sci↗

Strong ferromagnetic-dielectric coupling in multiferroic Lu2CoMnO6 single crystals

We have grown single crystals of multiferroic double-perovskite Lu2CoMnO6 and studied the directional dependence of their magnetic and dielectric properties. The ferromagnetic order emerges below TC ~ 48K along the crystallographic c axis. Dielectric anomaly arises along the b axis at TC, contrary to the polycrystalline work suggesting ferroelectricity along the c axis. Through the strongly coupled ferromagnetic and dielectric states, the highly non-linear variation of both dielectric constant and magnetization was achieved in application of magnetic fields. This concurrent tunability provides an efficient route to manipulation of multiple order parameters in multiferroics.

cond-mat.str-el↗

Epitaxial Ba2IrO4 thin-films grown on SrTiO3 substrates by pulsed laser deposition

We have synthesized epitaxial Ba2IrO4 (BIO) thin-films on SrTiO3 (001) substrates by pulsed laser deposition and studied their electronic structure by dc-transport and optical spectroscopic experiments. We have observed that BIO thin-films are insulating but close to the metalinsulator transition boundary with significantly smaller transport and optical gap energies than its sister compound, Sr2IrO4. Moreover, BIO thin-films have both an enhanced electronic bandwidth and electronic-correlation energy. Our results suggest that BIO thin-films have great potential for realizing the interesting physical properties predicted in layered iridates.

cond-mat.str-el↗

Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW

We investigate various approximations to the correlation energy of a H$_2$ molecule in the dissociation limit, where the ground state is poorly described by a single Slater determinant. The correlation energies are derived from the density response function and it is shown that response functions derived from Hedin's equations (Random Phase Approximation (RPA), Time-dependent Hartree-Fock (TDHF), Bethe-Salpeter equation (BSE), and Time-Dependent GW (TDGW)) all reproduce the correct dissociation limit. We also show that the BSE improves the correlation energies obtained within RPA and TDHF significantly for intermediate binding distances. A Hubbard model for the dimer allow us to obtain exact analytical results for the various approximations, which is readily compared with the exact diagonalization of the model. Moreover, the model is shown to reproduce all the qualitative results from the \textit{ab initio} calculations and confirms that BSE greatly improves the RPA and TDHF results despite the fact that the BSE excitation spectrum breaks down in the dissociation limit. In contrast, Second Order Screened Exchange (SOSEX) gives a poor description of the dissociation limit, which can be attributed to the fact that it cannot be derived from an irreducible response function.

cond-mat.str-el↗

Spin-Boson Model with Diagonal and Off-Diagonal Coupling to Two Independent Baths: Ground-State Phase Transition in the Deep Sub-Ohmic Regime

We investigate a spin-boson model with two boson baths that are coupled to two perpendicular components of the spin by employing the density matrix renormalization group method with an optimized boson basis. It is revealed that in the deep sub-Ohmic regime there exists a novel second-order phase transition between two types of doubly degenerate states, which is reduced to one of the usual type for nonzero tunneling. In addition, it is found that expectation values of the spin components display jumps at the phase boundary in the absence of bias and tunneling.

quant-ph↗

Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function Ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function $f(r_{12})$ needs to diverge for large $r_{12}$ at large internuclear distances while for shorter bond distances it increases as a function of $r_{12}$ to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

physics.chem-ph↗