Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/0506632

First-principle Wannier functions and effective lattice fermion models for narrow-band compounds

I. V. Solovyev
View original source ↗Read source document ↗Export metadata ↓

Abstract

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal (TM) oxides: SrVO$_3$, YTiO$_3$, V$_2$O$_3$, and Y$_2$Mo$_2$O$_7$. It consists of three parts, starting from LDA. (i) construction of the kinetic energy Hamiltonian using downfolding method. (ii) solution of an inverse problem and construction of the Wannier functions (WFs) for the given kinetic energy Hamiltonian. (iii) calculation of screened Coulomb interactions in the basis of \textit{auxiliary} WFs, for which the kinetic-energy term is set to be zero. The last step is necessary in order to avoid the double counting of the kinetic-energy term, which is included explicitly into the model. The screened Coulomb interactions are calculated in a hybrid scheme. First, we evaluate the screening caused by the change of occupation numbers and the relaxation of the LMTO basis functions, using the conventional constraint-LDA approach, where all matrix elements of hybridization involving the TM $d$ orbitals are set to be zero. Then, we switch on the hybridization and evaluate the screening associated with the change of this hybridization in RPA. The second channel of screening is very important, and results in a relatively small value of the effective Coulomb interaction for isolated $t_{2g}$ bands. We discuss details of this screening and consider its band-filling dependence, frequency dependence, influence of the lattice distortion, proximity of other bands, and the dimensionality of the model Hamiltonian.

Explore related subjects

cond-mat.str-elcond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

I. V. Solovyev. 2005-06-24. First-principle Wannier functions and effective lattice fermion models for narrow-band compounds. https://doi.org/10.1103/physrevb.73.155117

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Competing Interlayer Loop Currents and Superconductivity in the Bilayer $t$-$J_\perp$-$V$ Model

The recent discovery of high-$T_c$ superconductivity in pressurized and thin-film bilayer nickelates, featuring a strong interlayer exchange coupling, and their potential similarities with cuprate superconductors, has made this a very active topic in condensed matter physics. In the present paper we study the strongly correlated one-orbital ($d_{x^2-y^2}$) bilayer $t$-$J_\perp$-$V$ model for nickelates, where $V$ denotes the Coulomb interactions, using a controlled large-$N$ expansion at and beyond the mean-field level. Focusing on the out-of-plane spin exchange interaction ($J_\perp$), we find that it triggers both out-of-plane $s$-wave superconductivity and an out-of-plane bond-order phase ($z$-BOP) instability. The $z$-BOP gives rise to a complex $z$-axis hopping dominated by its imaginary component, which drives out-of-plane currents and induces in-plane ones, spontaneously forming on the vertical plaquettes a loop-current state that breaks time-reversal symmetry. Competition between this loop-current phase and superconductivity yields a dome-shaped superconducting region, with optimal superconductivity occurring near the $z$-BOP quantum critical point. The resulting phase diagram features a pure loop-current region, a low-doping coexistence phase, a pure superconducting state at higher doping, and a correlated metallic state.

cond-mat.str-el↗
arXiv2026

Optically induced metallic state with persistent monoclinic symmetry in NdNiO$_3$

Understanding whether electronic and structural order remain coupled under nonequilibrium conditions is a central challenge in correlated materials. Here, we simultaneously track metallicity and symmetry across the photoinduced insulator-to-metal transition in NdNiO$_3$ using time-resolved optical reflectivity and symmetry-sensitive second-harmonic generation. We find that metallic reflectivity emerges at significantly lower excitation fluence than restoration of the orthorhombic high-temperature symmetry. As a result, optical excitation stabilizes a metastable state that combines the reflectivity of the metallic phase with the monoclinic symmetry of the insulating phase, revealing an optically induced monoclinic metal. Only at substantially higher fluences does the symmetry fully recover to that of the high-temperature phase. These results demonstrate a nonequilibrium decoupling of metallicity and structural symmetry and establish simultaneous multiprobe spectroscopy as a powerful approach for identifying emergent phases in correlated materials.

cond-mat.str-el↗
arXiv2026

Instabilities in self-consistent diagrammatic approaches and how to cure them

While self-consistent diagrammatic approaches are widely used to compute the physical properties of correlated quantum materials, their applicability may get severely hindered precisely in the parameter regions, where the most exciting physics is observed. One of the major issues, referred to as "misleading convergence", is the tendency of iterative schemes to converge to unphysical fixed points for intermediate-to-strong electronic interactions, regardless of numerical accuracy of the computation. Here, we explicitly verify that the origin of this problem in several established self-consistent many-electron approaches, defined in the general diagrammatic framework of the boson-exchange formalism, resides exclusively in the stability condition of the respective iteration schemes, and not in an intrinsic breakdown of their self-consistent diagrammatic description. This insight enables a simple and general remedy, as recently proposed in Phys. Rev. Lett. 137, 016502 (2026): The redefinition of the iterative procedure, by inverting the unstable eigendirections of the Jacobian associated to the fixed point of the self-consistent algorithm. We illustrate the successful outcome of this procedure by means of systematic calculations performed on testbed, exactly solvable, models. Our results demonstrate that the physical fixed point of the diagrammatic schemes we considered can be stabilized, de facto, across the entire parameter range, including the most challenging nonperturbative/strong-coupling regimes.

cond-mat.str-el↗