Electronic correlations, spectral and magnetic properties of ZrZn${}_2$

Abstract

We present results of a theoretical study of a prototypical weak ferromagnet ZrZn${}_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained DFT+DMFT electronic self-energies are Fermi-liquid like, indicating a small effective mass enhancement of the Zr $4d$ states $m^{\ast }/m\sim 1.1-1.3$ accompanied by partly formed local moments within the electronic states of $t_{2g}$ symmetry. The effect of electronic interaction is shown to be essential for determining the correct topology of some of the Fermi surface sheets. To study in detail the pressure dependence of the Curie temperature $T_{\mathrm{C}}$ and corresponding pressure-induced quantum phase transition, we consider an effective single-band model, constructed using the Zr $4d$ contribution to the total density of states. The model is studied within static and dynamic mean-field theory, as well as spin-fermion approach. We show that the spin-fermion approach yields the temperature dependence of susceptibility at ambient pressure and the pressure dependence $T_{\mathrm{C}}(p)$, including the first-order quantum phase transition at $p\approx 1.7$~GPa, comparable well with the experimental data.

References in corpus (47)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Continuous-time Monte Carlo methods for quantum impurity models
• A continuous-time solver for quantum impurity models
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Full orbital calculation scheme for materials with strongly correlated electrons
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• Quantum Phase Transitions in the Itinerant Ferromagnet ZrZn${}_2$
• Weak Pseudogap Behavior in the Underdoped Cuprate Superconductors
• The temperature-flow renormalization group and the competition between superconductivity and ferromagnetism
• Microscopic theory of weak pseudogap behavior in the underdoped cuprate superconductors I: General theory and quasiparticle properties
• Photoemission Quasi-Particle Spectra of Sr${}_2$RuO${}_4$
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Local magnetic moments in iron and nickel at ambient and Earth's core conditions
• Microscopic conditions favoring itinerant ferromagnetism
• Effects of the Van Hove singularities on magnetism and superconductivity in the t-t' Hubbard model: a parquet approach
• Orbital selective local moment formation in iron: first principle route to an effective model
• Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
• Itinerant vs Localized Heavy-Electron Magnetism
• Metallic Ferromagnetism in the Kondo Lattice
• Magnetic fluctuations and effective magnetic moments in γ-iron due to electronic structure peculiarities
• Linear-Temperature Dependence of Static Magnetic Susceptibility in LaFeAsO from Dynamical Mean-Field Theory
• Screened moments and absence of ferromagnetism in FeAl
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Weak ferromagnetism with the Kondo screening effect in the Kondo lattice systems
• Kondo screening coexisting with ferromagnetic order as a possible ground state for Kondo lattice systems
• Ferromagnetism and Fermi-surface transition in the periodic Anderson model: Second-order phase transition without symmetry breaking
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Magnetic fluctuations and itinerant ferromagnetism in two-dimensional systems with van Hove singularities
• Lifshitz Transitions in Magnetic Phases of the Periodic Anderson Model
• Theory of itinerant-electron ferromagnetism
• Itinerant Ferromagnetism in the Periodic Anderson Model
• Microscopic origin of the linear temperature increase of the magnetic susceptibility of BaFe${}_2$As${}_2$
• Electronic self-energy and triplet pairing fluctuations in the vicinity of a ferromagnetic instability in 2D systems: the quasistatic approach
• Effect of density of states peculiarities on Hund's metal behavior
• Spin fluctuations and ferromagnetic order in two-dimensional itinerant systems with Van Hove singularities
• The Kondo-lattice state and non-Fermi-liquid behavior in the presence of Van Hove singularities
• Ferromagnetic instability and finite-temperature properties of two-dimensional electron systems with van Hove singularities
• ZrZn2: geometrical enhancement of the local DOS and quantum design of magnetic instabilities
• Magnetic fluctuations and superconducting pairing in $\epsilon$-iron
• The Kondo-lattice state in the presence of Van Hove singularities: a next-leading order scaling description

Cited by in corpus (5)

• Local magnetic moment formation and Kondo screening in the half filled two dimensional single band Hubbard model
• Exchange interactions in iron and nickel: DFT+DMFT study in paramagnetic phase
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Ferromagnetic instability in itinerant fcc lattice electron systems with higher order van Hove singularities: Functional renormalization group study