Symmetry Conserving Maximally Projected Wannier Functions

Abstract

To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing the constraints of the space group symmetry the Symmetry Conserving Maximally Projected Wannier Functions (SCMPWF) approach has been implemented in the Full-Potential-Local-Orbital code, FPLO. SCMPWFs represent the zeroth order approximation to maximally localized Wannier functions, projecting a subset of wave functions onto a set of suitably chosen local trial-functions with subsequent orthonormalization. The particular nature of the local orbitals in FPLO make them an ideal set of projectors, since they are constructed to be a chemical basis. While in many cases projection onto the FPLO basis orbitals is sufficient, the option is there to choose particular local linear combinations as projectors, in order to treat cases of bond centered Wannier functions. This choice turns out to lead to highly localized Wannier functions, which obey the space group symmetry of the crystal by construction. Furthermore we discuss the interplay of the Berry connection and position operator and especially its possible approximation, symmetries and the optimal choice of Bloch sum phase gauge in cases where the basis is not explicitly known. We also introduce various features which are accessible via the FPLO implementation of SCMPWFs, discuss and compare performance and provide example applications.

33 pages, 14 figures

References in corpus (19)

• Quantum ESPRESSO toward the exascale
• Dissipationless Quantum Spin Current at Room Temperature
• Berry phase effect in anomalous thermoelectric transport
• Computing topological invariants without inversion symmetry
• Spectral and Fermi surface properties from Wannier interpolation
• The Berry curvature dipole in Weyl semimetal materials: an ab initio study
• Sign Changes of Intrinsic Spin Hall Effect in Semiconductors and Simple Metals: First-Principles Calculations
• Anomalous Hall effect of ferromagnetic Fe3Sn2 single crystal with geometrically frustrated kagome lattice
• Half-Metallic Ferromagnetism in the Heusler Compound Co${}_2$FeSi revealed by Resistivity, Magnetoresistance, and Anomalous Hall Effect measurements
• Large anomalous Nernst effect in a van der Waals ferromagnet Fe${}_3$GeTe${}_2$
• Spin-orbit torques in NbSe${}_2$/Permalloy bilayers
• Anisotropic spin Hall effect from first principles
• Negative nonlocal resistance in mesoscopic gold Hall bars: Absence of giant spin Hall effect
• Giant Enhancement of Intrinsic Spin Hall Conductivity in $\beta$ Tungsten via Substitutional Doping
• Anomalous Hall effect and current spin polarization in Co${}_2$FeX (X = Al, Ga, In, Si, Ge, and Sn) Heusler compounds: A systematic {\it ab initio} study
• An ab-initio study of circular photogalvanic effect in chiral multifold semimetals
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Anisotropic Field-Induced Gap in Quasi-One-Dimensional Antiferromagnet KCuMoO${}_4$(OH)
• Importance of Fermi surface and magnetic interactions for the superconducting dome in electron doped FeSe intercalates

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