A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods

Abstract

We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+$U$, $G_0{W}_0$, $G{W}_0$ and DFT+DMFT methods. The calculated values of $W$, $U$ and $J$ by cRPA method are $\sim$1.1, $\sim$3.4 and $\sim$0.52 eV, respectively. The comparison between calculated spectra (CS) and experimental spectra (ES) suggests that $W$ ($U$) is more accurate for DFT+$U$ (DFT+DMFT) method. The CS, obtained by these methods, give fairly good agreement with ES for peaks' positions except $G{W}_0$. The shallowness of the dips lying $\sim$ -1.5 eV and $\sim$1.0 eV in ES are properly explained by DFT+DMFT method only, due to the presence of incoherent $t_{2g}$ states. This work suggests that for the proper explanation of ES, sophisticated many-body theory is needed even for the simple metal.

References in corpus (20)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• The GW method
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Calculations of Hubbard U from first-principles
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Screened Coulomb interaction in the maximally localized Wannier basis
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Multipole decomposition of LDA+$U$ energy and its application to actinides compounds
• Site-Selective Electronic Correlation in alpha-Plutonium Metal
• Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
• Orbital magnetism in transition-metal systems: The role of local correlation effects
• Correlated materials design: prospects and challenges
• Probing Lorentz Violation in Neutrino Propagation from a Core-Collapse Supernova
• Studying the occupied and unoccupied electronic structure of LaCoO${}_3$ by using DFT+embedded DMFT method with the calculated value of $\text{U}$

Cited by in corpus (8)

• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• An ab-initio study of topological and transport properties of YAuPb
• Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
• Electronic correlations effect on nontrivial topological fermions in CoSi
• Investigating the effect of temperature dependent many-body interactions on bulk electronic structures and the robust nature of (001) surface states of SnTe
• Anisotropic superconductivity in the quasi-one-dimensional superconductor V${}_2$Ga${}_5$
• Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory