arXiv subjects

R. Hayn

Publications and source records attributed to R. Hayn.

At least 19 recordsLinked to original sources

arXiv2024

Pair anisotropy in disordered magnetic systems

Accurate modelling of magnetism is pivotal for elucidating the microscopic origins of magnetic phenomena in functional materials. However, for a specified class of materials, such as random dilute ferromagnets or alloys, the reliance on simplifying assumptions, such as single-ion anisotropy, limits the accuracy of existing spin models. In such systems, there is a significant probability of the formation of nearest-neighbor magnetic ion pairs or higher order clusters, whose presence breaks the local symmetry of otherwise isolated magnetic species. Here, we introduce the concept of pair-induced uniaxial anisotropy and demonstrate how nearby atoms influence each other's anisotropic behavior. This effect is investigated in the dilute magnetic semiconductor Ga$_{1-x}$Mn$_x$N, by means of density functional theory calculations. The inclusion of pair anisotropy in the atomistic spin simulations significantly improves the agreement between simulated and experimental magnetization curves, in contrast to models that consider only single-ion anisotropy.

cond-mat.mtrl-sci↗

arXiv2021

Frustration enhanced by Kitaev exchange in a $\boldsymbol{\tilde{j}_{\text{eff}}=\frac12}$ triangular antiferromagnet

Triangular Heisenberg antiferromagnets are prototypes of geometric frustration, even if for nearest-neighbor interactions quantum fluctuations are not usually strong enough to destroy magnetic ordering: stronger frustration is required to stabilize a spin-liquid phase. On the basis of static magnetization and electron spin resonance measurements, we demonstrate the emergence of ${\tilde{j}_{\text{eff}}=\frac12}$ moments in the triangular-lattice magnet Na$_2$BaCo(PO$_4$)$_2$. These moments are subject to an extra source of frustration that causes magnetic correlations to set in far above both the magnetic ordering and Weiss temperatures. Corroborating the $\tilde{j}_{\text{eff}}=\frac12$ ground state, theory identifies ferromagnetic Kitaev exchange anisotropy as additional frustrating agent, altogether putting forward Na$_2$BaCo(PO$_4$)$_2$ as a promising Kitaev spin-liquid material.

cond-mat.str-el↗

arXiv2021

Ab initio ligand field approach to determine electronic multiplet properties

A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open $d$- and $f$-shells in solids in a parameter-free way. This method proceeds from density functional theory and employs Wannier projections of nonmagnetic band structures onto local $d$- or $f$-orbitals. Energies of multiplets and optical, as well as X-ray spectra are determined by exact numerical diagonalization of a local Hamiltonian describing Coulomb, LF, and spin-orbit interactions. The method is tested for several 3$d$- and 5$f$-compounds for which the LF parameters and multiplet spectra are experimentally well known. In this way, we obtain good agreement with experiment for La$_2$NiO$_4$, CaCuO$_2$, Li$_2$CuO$_2$, ZnO:Co, and UO$_2$.

cond-mat.str-el↗

arXiv2018

Comment on `Oxygen vacancy-induced magnetic moment in edge-sharing CuO$_{2}$ chains of Li$_{2}$CuO$_{2}$'

In a recent work devoted to the magnetism of Li$_{2}$CuO$_{2}$, Shu et al. [New J. Phys. 19 (2017) 023026] have proposed a "simplified" unfrustrated microscopic model that differs considerably from the models refined through decades of prior work. We show that the proposed model is at odds with known experimental data, including the reported magnetic susceptibility $χ(T)$ data up to 550~K. Using an 8$^{\rm th}$ order high-temperature expansion for $χ(T)$, we show that the experimental data for Li$_{2}$CuO$_{2}$ are consistent with the prior model derived from inelastic neutron scattering (INS) studies. We also establish the $T$-range of validity for a Curie-Weiss law for the real frustrated magnetic system. We argue that the knowledge of the long-range ordered magnetic structure for $T<T_N$ and of $χ(T)$ in a restricted $T$-range provides insufficient information to extract all of the relevant couplings in frustrated magnets; the saturation field and INS data must also be used to determine several exchange couplings, including the weak but decisive frustrating antiferromagnetic (AFM) interchain couplings.

cond-mat.str-el↗

arXiv2016

Lieb-Mattis ferrimagnetism in diluted magnetic semiconductors

We show the possibility of long-range ferrimagnetic ordering with a saturation magnetisation of the order of 1 Bohr magneton per spin for arbitrarily low concentration of magnetic impurities in semiconductors, provided that the impurities form a superstructure satisfying the conditions of the Lieb-Mattis theorem. Explicit examples of such superstructures are given for the wurtzite lattice, and the temperature of ferrimagnetic transition is estimated from a high-temperature expansion. Exact diagonalization studies show that small fragments of the structure exhibit enhanced magnetic response and isotropic superparamagnetism at low temperatures. A quantum transition in a high magnetic field is considered and similar superstructures in cubic semiconductors are discussed as well.

cond-mat.mtrl-sci↗

arXiv2014

Magnetic Coupling and Single-Ion Anisotropy in Surface-Supported Mn-based Metal-Organic Networks

The electronic and magnetic properties of Mn coordinated to 1,2,4,5-tetracyanobenzene (TCNB) in the Mn-TCNB 2D metal-ligand networks have been investigated by combining scanning tunneling microscopy and X-ray magnetic circular dichroism (XMCD) performed at low temperature (3 K). When formed on Au(111) and Ag(111) substrates the Mn-TCNB networks display similar geometric structures. Magnetization curves reveal ferromagnetic (FM) coupling of the Mn sites with similar single-ion anisotropy energies, but different coupling constants. Low-temperature XMCD spectra show that the local environment of the Mn centers differs appreciably for the two substrates. Multiplet structure calculations were used to derive the corresponding ligand field parameters confirming an in-plane uniaxial anisotropy. The observed interatomic coupling is discussed in terms of superexchange as well as substrate-mediated magnetic interactions.

cond-mat.mtrl-sci↗

arXiv2013

A new approach to time-dependent transport through an interacting quantum dot within Keldysh formalism

The time-dependent transport through a nano-scale device, consisting of a single spin-degenerate orbital with on-site Coulomb interaction, coupled to two leads, is investigated. Various gate and bias voltage time-dependences are considered. The key and new point lies in the proposed way to avoid the difficulties of the usual heavy computation when dealing with two time Green's functions within Keldysh formalism. The time-dependent retarded dot Green's functions are evaluated, in an efficient manner within a non-canonical Hubbard I approximation. Calculations of the time-dependent current are then presented in the wide-band limit for different parameter sets. A comparison between the method and the Hartree-Fock approximation is performed as well. It is shown that the later cannot account reliably for dynamical aspects of transport phenomena.

cond-mat.mes-hall↗

arXiv2013

Ligand field parameters and the ground state of Fe(II) phthalocyanine

A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet $a_{1g}^2 e_g^{\uparrow\downarrow\uparrow} b_{2g}^{\uparrow}$ ($^3E_g$). The ligand field parameters, in relation to Racah's $C$, are approximately as follows: $B_{20}/C=0.84$, $B_{40}/C=0.0074$. The uniqueness of this result is demonstrated by means of a special diagram in the $B_{20}/C-B_{40}/C$ plane (under additional conditions that $B_{44}/B_{40}=35/3$ and $B/C=0.227$). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe.

cond-mat.mtrl-sci↗

arXiv2013

Orbital polaron in double exchange ferromagnets

We investigate the spectral properties of the two-orbital Hubbard model, including the double hopping term, by means of the dynamical mean field method. This Hamiltonian describes materials in which ferromagnetism is realized by the double exchange mechanism, like for instance manganites, nickelates or diluted magnetic semiconductors. The spectral function of the unoccupied states is characterized by a specific equidistant three peak structure. We emphasize the importance of the double hopping term on the spectral properties. We show the existence of a ferromagnetic phase due to electron doping near n=1 by the double exchange mechanism. A quasi-particle excitation at the Fermi energy is found that we attribute to what we will call an orbital polaron. We derive an effective spin-pseudospin Hamiltonian for the two-orbital double exchange model at n=1 filling to explain the existence and dynamics of this quasi-particle.

cond-mat.str-el↗

arXiv2012

How chemical pressure affects the fundamental properties of rare-earth pnictides: an ARPES view

Angle-resolved photoelectron spectroscopy, supplemented by theoretical calculations has been applied to study the electronic structure of heavy-fermion material CeFePO, a homologue to the Fe-based high-temperature superconductors, and CeFeAs_0.7P_0.3O, where the applied chemical pressure results in a ferromagnetic order of the 4f moments. A comparative analysis reveals characteristic differences in the Fe-derived band structure for these materials, implying a rather different hybridization of valence electrons to the localized 4f orbitals. In particular, our results suggest that the ferromagnetism of Ce moments in CeFeAs_0.7P_0.3O is mediated mainly by Fe 3d_xz/yz orbitals, while the Kondo screening in CeFePO is instead due to a strong interaction of Fe 3d_3z^2-r^2 orbitals.

cond-mat.supr-con↗

arXiv2012

Theory of magnetic domains in uniaxial thin films

For uniaxial easy axis films, properties of magnetic domains are usually described within the Kittel model, which assumes that domain walls are much thinner than the domains. In this work we present a simple model that includes a proper description of the magnetostatic energy of domains and domain walls and also takes into account the interaction between both surfaces of the film. Our model describes the behavior of domain and wall widths as a function of film thickness, and is especially well suited for the strong stripe phase. We prove the existence of a critical value of magneto-crystalline anisotropy above which stripe domains exist for any film thickness and justify our model by comparison with exact results. The model is in good agreement with experimental data for hcp cobalt.

cond-mat.mtrl-sci↗

arXiv2010

Mechanisms of magnetoelectricity in manganese doped incipient ferroelectrics

We report magnetization measurements and magnetic resonance data for SrTiO3 doped by manganese. We show that the recently reported coexistent spin and dipole glass (multiglass) behaviours are strongly affected by the distribution of Mn ions between the Sr and Ti sites. Motivated by this finding we calculate the magnetic interactions between Mn impurities of different kinds. Both LSDA+U and many-body perturbation theory evidence that magnetic and magnetoelectric interactions are mediated by Mn$_B^{4+}$ ions substituting for Ti. We propose two microscopic magnetoelectric coupling mechanisms, which can be involved in all magnetoelectric systems based on incipient ferroelectrics. In the first one, the electric field modifies the spin susceptibility via spin-strain coupling of Mn$_{B}^{4+}$. The second mechanism concerns Mn pairs coupled by the position-dependent exchange interaction.

cond-mat.mtrl-sci↗

arXiv2010

CeFePO: f-d hybridization and quenching of superconductivity

Being homologue to the new, Fe-based type of high-temperature superconductors, CeFePO exhibits magnetism, Kondo and heavy-fermion phenomena. We experimentally studied the electronic structure of CeFePO by means of angle-resolved photoemission spectroscopy. In particular, contributions of the Ce 4f-derived states and their hybridization to the Fe 3d bands were explored using both symmetry selection rules for excitation and their photoionization cross-section variations as a function of photon energy. It was experimentally found - and later on confirmed by LDA as well as DMFT calculations - that the Ce 4f states hybridize to the Fe 3d states of d_{3z^2-r^2} symmetry near the Fermi level that discloses their participation in the occurring electron-correlation phenomena and provides insight into mechanism of superconductivity in oxopnictides.

cond-mat.supr-con↗

arXiv2010

Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr

We present an ab-initio and analytical study of the Jahn-Teller effect in two diluted magnetic semiconductors (DMS) with d4 impurities, namely Mn-doped GaN and Cr-doped ZnS. We show that only the combined treatment of Jahn-Teller distortion and strong electron correlation in the 3d shell may lead to the correct insulating electronic structure. Using the LSDA+U approach we obtain the Jahn-Teller energy gain in reasonable agreement with the available experimental data. The ab-initio results are completed by a more phenomenological ligand field theory.

cond-mat.mtrl-sci↗

arXiv2009

Chemical trend of exchange couplings in diluted magnetic II-VI semiconductors

We have calculated the chemical trend of magnetic exchange parameters ($J_{dd}$, $N α$, and $N β$) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron correlations by the LSDA+$U$ method leads to good agreement between experimental and theoretical values of the nearest-neighbor exchange coupling $J_{dd}$ between localized 3$d$ spins in contrast to the LSDA method. The exchange couplings between localized spins and doped electrons in the conduction band $N α$ are in good agreement with experiment as well. But the values for $N β$ (coupling to doped holes in the valence band) indicate a cross-over from weak coupling (for A=Te and Se) to strong coupling (for A=O) and a localized hole state in ZnO:Mn. That hole localization explains the apparent discrepancy between photoemission and magneto-optical data for ZnO:Mn.

cond-mat.str-el↗

arXiv2007

Electronic phase transitions in the half-filled ionic Hubbard model

A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard insulating phase is found at intermediate values of the one-body potential $Δ$ with increasing the Coulomb interaction $U$. We obtain a critical region in which the metallic phase disappears and a {\it novel} coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they provide a concrete description for the charge degrees of freedom of the ionic Hubbard model.

cond-mat.str-el↗

arXiv2007

Magnetic Anisotropy of Co2+ as Signature of Intrinsic Ferromagnetism in ZnO:Co

We report on the magnetic properties of thoroughly characterized Zn1-xCoxO epitaxial thin films, with low Co concentration, x=0.003-0.005. Magnetic and EPR measurements, combined with crystal field theory, reveal that isolated Co2+ ions in ZnO possess a strong single ion anisotropy which leads to an "easy plane" ferromagnetic state when the ferromagnetic Co-Co interaction is considered. We suggest that the peculiarities of the magnetization process of this state can be viewed as a signature of intrinsic ferromagnetism in ZnO:Co materials.

cond-mat.mtrl-sci↗

arXiv2006

Band-Insulator-Metal-Mott-Insulator transition in the half--filled $t-t^{\prime}$ ionic-Hubbard chain

We investigate the ground state phase diagram of the half-filled $t-t^{\prime}$ repulsive Hubbard model in the presence of a staggered ionic potential $Δ$, using the continuum-limit bosonization approach. We find, that with increasing on-site-repulsion $U$, depending on the value of the next-nearest-hopping amplitude $t^{\prime}$, the model shows three different versions of the ground state phase diagram. For $t^{\prime} < t^{\prime}_{\ast}$, the ground state phase diagram consists of the following three insulating phases: Band-Insulator at $U U_{c}$. For $t^{\prime} > t^{\prime}_{c}$ there is only one transition from a spin gapped metallic phase at $U U_{c}$. Finally, for intermediate values of the next-nearest-hopping amplitude $t^{\prime}_{\ast} < t^{\prime} < t^{\prime}_{c}$ we find that with increasing on-site repulsion, at $U_{c1}$ the model undergoes a second-order commensurate-incommensurate type transition from a band insulator into a metallic state and at larger $U_{c2}$ there is a Kosterlitz-Thouless type transition from a metal into a ferroelectric insulator.

cond-mat.str-el↗