Accurate bare susceptibilities from full-potential $\text{ab initio}$ calculations

Abstract

Electronic susceptibilities are a very popular tool to study electronic and magnetic properties of materials, both in experiment and theory. Unfortunately, the numerical evaluation of even the bare susceptibility, which depends on the computation of matrix elements and sums over energy bands, is very work-intensive and therefore various approximations have been introduced to speed up the calculations. We present a reliable and efficient implementation to compute static as well as dynamic bare susceptibilities based on full-potential density functional theory (DFT) calculations. Based on the exact results we will assess the accuracy of replacing the matrix elements with a constant and the impact of truncating the sum over the energy bands. Results will be given for representative and topical materials, such as Cr, a classical transition metal, as well as for FeSe and LaFeAsO, examples of iron-based superconductors.

10 pages, 10 figures

References in corpus (17)

• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• The Puzzle of High Temperature Superconductivity in Layered Iron Pnictides and Chalcogenides
• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Gap symmetry and structure of Fe-based superconductors
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• Magnetism, superconductivity, and pairing symmetry in Fe-based superconductors
• Pnictogen height as a possible switch between high-T_c nodeless and low-T_c nodal pairings in the iron based superconductors
• Pairing Symmetry and Pairing State in Ferropnictides: Theoretical Overview
• Two energy gaps and Fermi surface 'arcs' in NbSe2
• Phase diagram and Gap anisotropy in Iron-Pnictide Superconductors
• Sensitivity of the superconducting state and magnetic susceptibility to key aspects of electronic structure in ferropnictides
• On the multi-orbital band structure and itinerant magnetism of iron-based superconductors
• Interplay between magnetic properties and Fermi surface nesting in iron pnictides
• Itinerant Nature of Magnetism in Iron Pnictides: A first principles study
• Character of magnetic instabilities in CaFe2As2
• Low Energy, Coherent, Stoner-like Excitations in CaFe${}_2$As${}_2$
• Static and Dynamical Susceptibility of LaO1-xFxFeAs

Cited by in corpus (16)

• Origin of superconductivity and latent charge density wave in NbS${}_2$
• Superconductivity in sodalite-like yttrium hydride clathrates
• Strong $(\pi ,0)$ spin fluctuations in $\beta$-FeSe observed by neutron spectroscopy
• Fermi surface reconstruction in FeSe under high pressure
• Transverse dynamical magnetic susceptibilities from regular static density functional theory: Evaluation of damping and g-shifts of spin-excitations
• Unusual pressure-induced periodic lattice distortion in SnSe${}_2$
• Spin Ferroquadrupolar Order in the Nematic Phase of FeSe
• Eliashberg theory for spin-fluctuations mediated superconductivity -- Application to bulk and monolayer FeSe
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• Breathing distortions in the metallic, antiferromagnetic phase of LaNiO${}_3$
• Controlling charge density order in 2H-TaSe${}_2$ using a van Hove singularity
• Exploring multichannel superconductivity in ThFeAsN
• Suppression of Peierls-like, nesting-based instabilities in solids
• An efficient GPU algorithm for tetrahedron-based Brillouin-zone integration
• Effect of the iron valence in the two types of layers in LiFeO${}_2$Fe${}_2$Se${}_2$
• An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation