A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation going from $3d$ to $5d$ transition metal ions. Our $ab$ $initio$ calculations of electronic and magnetic properties describe the experimental findings and demonstrate gradual transition from the picture of localized electrons for Mn to the MO picture for Rh and especially for Ir. We also show that the often used criterion, according to which the metal-metal distance in a compound shorter than in a respective metal always gives MO, may break down in some cases.
By applying tight binding model of adatoms in graphene, we study theoretically the localized aspects of the interaction between transition metal atoms and graphene. Considering the electron-electron interaction by adding a Hubbard term in the mean-field approximation, we find the spin-polarized localized and total density of states. We obtain the coupled system of equations for the occupation number for each spin in the impurity and we study the fixed points of the solutions. By comparing the top site and hollow site adsorption, we show that the anomalous broadening of the latter allows to obt…
We consider two-dimensional system of particles localized on randomly distributed sites of squared lattice with anisotropic transfer matrix elements between localized sites. By summing of "diffusion ladder" and "cooperon ladder" type vertices we calculated the conductivity for various sites and particles densities.
We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center is used to represent TBrPP-Co molecules. When the renormalized effective hopping between sites is small compared with a Kondo energy scale determined by the sitecontinuum hybridization, the system can be described as a set of independent Kondo resonances, rather than molecular states. We study the crossover between both regimes and analyze the spectral density of conduction e…
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a theoretical justification for adding a DFT+U-like onsite potential in hybrid DFT calculations to resolve issues caused by overscreening of localized states. The resulting scheme, hybrid- DFT+Vw, is tested for chromium impurity in wurtzite AlN and vanadium impurity in 4H-SiC, which are paradigm examples of systems with different degree of localization between hos…
The strongly correlated spin-electron system on a diamond chain containing localized Ising spins on its nodal lattice sites and mobile electrons on its interstitial sites is exactly solved in a magnetic field using the transfer-matrix method. We have investigated in detail all available ground states, the magnetization processes, the spin-spin correlation functions around an elementary plaquette, fermionic quantum concurrence and spin frustration. It is shown that the fermionic entanglement between mobile electrons hopping on interstitial sites and the kinetically-induced spin frustration are …
We present the results of a recently developed approach where the interplay between the itinerant and localized character of electrons in narrow band materials is described by adding on-site correlation effects to a first principle band calculation: the single particle band states are treated as mean field solutions of a multi-orbital Hubbard Hamiltonian and the many-body term associated to localized e-e interaction is described in a configuration-interaction scheme. The method allows to calculate hole and electron spectral functions which can be directly compared with spectroscopical results.
We study the t-J model with the inclusion of the so called three-site term which comes out from the t/U --> 0 expansion of the Hubbard model. We find that this singlet pair hopping term has no qualitative effect on the structure of the pure mean field phase diagram for nonmagnetic states. In accordance with experimental data on high-T_c materials and some numerical studies, we also find wide regions of phase coexistence whenever the coupling J is greater than a critical value J_c. We show that J_c varies linearly with the temperature T, going to zero at T=0.
We report a photoemission study at room temperature on BaFe2X3 (X = S and Se) and CsFe2Se3 in which two-leg ladders are formed by the Fe sites. The Fe 2p core-level peaks of BaFe2X3 are broad and exhibit two components, indicating that itinerant and localized Fe 3d sites coexist similar to KxFe2-ySe2. The Fe 2p core-level peak of CsFe2Se3 is rather sharp and is accompanied by a charge-transfer satellite. The insulating ground state of CsFe2Se3 can be viewed as a Fe2+ Mott insulator in spite of the formal valence of +2.5. The itinerant versus localized behaviors can be associated with the stabi…
The generalized decoration-iteration transformation is adopted to treat exactly a hybrid model of doubly decorated two-dimensional lattices, which have localized Ising spins at their nodal lattice sites and itinerant electrons delocalized over pairs of decorating sites. Under the assumption of a half filling of each couple of the decorating sites, the investigated model system exhibits a remarkable spontaneous antiferromagnetic long-range order with an obvious quantum reduction of the staggered magnetization. It is shown that the critical temperature of the spontaneously long-range ordered qua…
A hybrid lattice-statistical model of doubly decorated two-dimensional lattices, which have localized Ising spins at its nodal sites and itinerant electrons delocalized over decorating sites, is exactly solved with the help of a generalized decoration-iteration transformation. Under the assumption of a quarter filling of each couple of the decorating sites, the ground state constitutes either spontaneously long-range ordered ferromagnetic or ferrimagnetic phase in dependence on whether the ferromagnetic or antiferromagnetic interaction between the localized Ising spins and itinerant electrons …
It has been proposed that the states of fully many-body localized systems can be described in terms of conserved local pseudospins. Due to the multitude of ways to define these, the explicit identification of the optimally local pseudospins in specific systems is non-trivial. Given continuing intense interest in the role of disorder in strongly correlated systems, we consider the disordered Hubbard model. Focusing on a two-site system, we track the evolution of the optimally localized pseudospins as hopping and interactions are varied to move the system away from the trivially localized atomic…
By the example of the Hubbard model we analytically and numerically examine the formating and coexisting of localized electron--electron pairs (doublons) and localized electron--hole pairs (Frenkel--type excitons) . Here we demonstrate that at a variation of the on-site Coulomb repulsion U there occurs a quantum transition from the doublon to the exciton regime that is conditioned by the low-energy effective hybridization of the valence and conductivity subbands. We calculate momentum distribution functions and electronic spectrum functions for different U, which reveal topologically nontrivia…
Neutron diffraction, magnetization and muon spin relaxation measurements, supplemented by density functional theory (DFT) calculations are employed to unravel temperature-driven magnetization reversal (MR) in inverse spinel Co$_2$VO$_4$. All measurements show a second-order magnetic phase transition at $T_{\rm C} = 168$\,K to a collinear ferrimagnetic phase. The DFT results suggest the moments in the ferrimagnetic phase are delocalized and undergo gradual localization as the temperature is lowered below $T_{\rm C}$. The delocalized-localized crossover gives rise to a maximum magnetization at $…
Ground state magnetic properties of the spin-dependent Falicov-Kimball model (FKM) are studied by incorporating the intrasite exchange correlation J (between itinerant $d$- and localized $f$- electrons) and intersite (superexchange) correlation $J_{se}$ (between localized $f$- electrons) on a triangular lattice for two different fillings. Numerical diagonalization and Monte-Carlo techniques are used to determine the ground state magnetic properties. Transitions from antiferromagnetic to ferromagnetic and again to re-entrant antiferromagnetic phase is observed in a wide range of parameter space…
A new kind of phase transition is proposed for lattice fermion systems with simplified f^2 configurations at each site. The free energy of the model is computed in the mean-field approximation for both the itinerant state with the Kondo screening, and a localized state with the crystalline electric field (CEF) singlet at each site. The presence of a first-order phase transition is demonstrated in which the itinerant state changes into the localized state toward lower temperatures. In the half-filled case, the insulating state at high temperatures changes into a metallic state, in marked contra…
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase californium. We predict that its 5$f$ electrons could undergo an orbital-selective localized-itinerant transition under moderate pressure. The volume contraction causes remarkable charge redistribution and valence fluctuation behaviors, which are the driving forces of the divalent-trivalent transition. Additionally, we find that the angular momentum coupling mechanism is hardly affected by pressure. The 5$f$ orbital …
Williams and Kramer [Phys. Rev. B {\bf 64}, 104506 (2001)] have recently argued against the existence of staggered magnetic moments residing on several lattice sites around Zn impurities in YBCO superconductors. This claim, which is in line with an earlier publication by Williams, Tallon and Dupree [Phys. Rev. B {\bf 61}, 4319 (2000)], is however in contradiction with a large body of experimental data from different NMR groups. On the contrary, the authors argue in favor of a very localized spin and charge density on Cu sites first neighbors to Zn. We show that the conclusions of Williams and …
The correlated Kondo-lattice model is used to describe the interaction of electrons in a single conduction band with localized magnetic moments as well as their mutual repulsion. It is our intension to provide an analytical exact result for this model by considering a two-site cluster. An equation-of-motion approach as well as the spectral theorem is chosen to obtain the complete expression for the one-particle Green's function. In a forgoing article the problem has been solved for an insulator, the present paper is devoted to the technical more demanding task of a metal.
The operators of localized spins within a magnetic material commute at different sites of its lattice and anticommute on the same site, so they are neither fermionic nor bosonic operators. Thus, to construct diagrammatic many-body perturbation theory, the spin operators are usually mapped to the bosonic ones with Holstein-Primakoff (HP) transformation being the most widely used in magnonics and spintronics literature. However, to make calculations tractable, the square root of operators in the HP transformation is expanded into a Taylor series truncated to some low order. This poses a question…
Quantized Hyperfine Field at an Implanted $μ^+$ Site in PrPb$_3$: Interplay between Localized $f$ Electrons and an Interstitial Charged Particle
Tokyo Institute of Technology（东京工业大学）；Advanced Science Research Center, Japan Atomic Energy Agency（日本原子能机构先进科学研究中心）；Los Alamos National Laboratory（洛斯阿拉莫斯国家实验室）；Tokyo Metropolitan University（东京都立大学）；Paul Scherrer Institute（保罗谢尔研究所）
Site dilution of spin-gapped antiferromagnets leads to localized free moments, which can order antiferromagnetically in two and higher dimensions. Here we show how a weak magnetic field drives this order-by-disorder state into a novel disordered-free-moment phase, characterized by the formation of local singlets between neighboring moments and by localized moments aligned antiparallel to the field. This disordered phase is characterized by the absence of a gap, as it is the case in a Bose glass. The associated field-driven quantum phase transition is consistent with the universality of a super…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin polarization and, as a consequence, the efficiency of spintronics devices. Employing the constrained random-phase approximation (cRPA) within the full-potential linearized augmented-plane-wave (FLAPW) method using maximally localized Wannier functions, we calculate the strength of the effective on-site Coulomb interaction (Hubbard $U$ and Hund exchange $J$) be…
We study the effects of vacancy disorder on the Kitaev model defined on a hexagonal lattice. We show that the vacancy disorder induces a zero-mode that is localized at the defect site. We derive analytical forms for these localized wave functions in both the gapped and gapless phases of the Kitaev model. We conjecture that the vacancy disorder can be utilized as a probe of the quantum phase transition (from the gapped to gapless phases) in this model. The behavior of the Inverse Participation Ratio (IPR) in the gapless phase and across the transition is also studied numerically. Comments are m…
Many-body localized (MBL) systems lie outside the framework of statistical mechanics, as they fail to equilibrate under their own quantum dynamics. Even basic features of MBL systems such as their stability to thermal inclusions and the nature of the dynamical transition to thermalizing behavior remain poorly understood. We study a simple model to address these questions: a two level system interacting with strength $J$ with $N\gg 1$ localized bits subject to random fields. On increasing $J$, the system transitions from a MBL to a delocalized phase on the \emph{vanishing} scale $J_c(N) \sim 1/…
We study quantum interference effects on the transition strength for strongly localized electrons hopping on 2D square and 3D cubic lattices in a magnetic field B. In 2D, we obtain closed-form expressions for the tunneling probability between two arbitrary sites by exactly summing the corresponding phase factors of all directed paths connecting them. An analytic expression for the magnetoconductance, as an explicit function of the magnetic flux, is derived. In the experimentally important 3D case, we show how the interference patterns and the small-B behavior of the magnetoconductance vary acc…
As a possible mechanism of the $γ-α$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter- site electron correlations involving one localized 4f-electron and one conduction 5d-electron per atom. The model is used to calculate the crystal field of $γ$-Ce and the temperature evolution of the mean-field of $α$-Ce. The formalism can be applied to crystals where quadrupolar ordering involves several electrons on the same site.
SrRu2O6 has unique magnetic properties. It is characterized by a very high Néel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First principles calculations show that only an ideal Neel ordering in the Ru plane is possible, with no other metastable magnetic solutions, and, highly unusually, yield dielectric gaps for both antiferromagnetic and nonmagnetic states. We demonstrate that this strange behavior is the result of the formation of very specific electronic objects, recently suggested for a geo…
