Electronic structure and magnetism of Fe${}_{3-x}$V${}_x$X (X = Si, Ga and Al) alloys by the KKR-CPA method

Abstract

We present first principles charge- and spin-selfconsistent electronic structure computations on the Heusler-type disordered alloys Fe${}_{3-x}$V${}_x$X for three different metalloids X=(Si, Ga and Al). In these calculations we use the methodology based on the Korringa-Kohn- Rostoker formalism and the coherent-potential approximation (KKR-CPA), generalized to treat disorder in multi-component complex alloys.

RevTeX, 17 pages, 15 figures, to appear in Phys. Rev. B on Nov. 15 1999

Cited by in corpus (79)

• Colloquium: Topological Band Theory
• One-band tight-binding model parametrization of the high-$T_c$ cuprates, including the effect of $k_z$-dispersion
• Electronic structure and thermoelectric properties of n- and p-type SnSe from first principles calculations
• Importance of matrix elements in the ARPES spectra of BISCO
• Magnetic and transport properties of Mn2CoAl oriented thin films
• Importance of relativistic effects in electronic structure and thermopower calculations for Mg2Si, Mg2Ge and Mg2Sn
• Estimation of the spin polarization for Heusler-compound thin films by means of nonlocal spin-valve measurements: Comparison of Co${}_2$FeSi and Fe${}_3$Si
• Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe${}_2$VAl and Fe${}_2$VGa
• Influence of the Third Dimension of Quasi-Two-Dimensional Cuprate Superconductors on Angle-Resolved Photoemission Spectra
• Evolution of Mid-gap States and Residual 3-Dimensionality in La${}_{2-x}$Sr${}_x$CuO${}_4$
• Raising Bi-O bands above the Fermi energy level of hole-doped Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$ and other cuprate superconductors
• Resonant levels, vacancies and doping in Bi2Te3, Bi2Te2Se and Bi2Se3 tetradymites
• Intermediate Coupling Model of the Cuprates
• Structure and magnetic properties of Heusler alloy Fe2NiZ (Z=Al, Ga, Si and Ge)
• Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
• Superconductivity of Ta34Nb33Hf8Zr14Ti11 high entropy alloy from first principles calculations
• Topological insulators in the quaternary chalcogenide compounds and ternary famatinite compounds
• Rattling enhanced superconductivity in MV${}_2$Al${}_{20}$ (M = Sc, Lu, Y) intermetallic cage compounds
• Non-destructive measurement of in-operando lithium concentration in batteries via x-ray Compton scattering
• Fermi surface and electron dispersions of PbTe doped with resonant Tl impurity from KKR-CPA calculations
• P-type doping of elemental bismuth with indium, gallium and tin: a novel doping mechanism in solids
• Atomically Controlled Epitaxial Growth of Single-Crystalline Germanium Films on a Metallic Silicide
• Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)
• A High-Resolution Compton Scattering Study of the Electron Momentum Density in Al
• Pressure effects on the electronic structure and superconductivity of (TaNb)${}_{0.67}$(HfZrTi)${}_{0.33}$ high entropy alloy
• Antiferromagnetic phase of the gapless semiconductor V3Al
• An isolated Dirac cone on the surface of ternary tetradymite-like topological insulators
• Pressure effects on the superconductivity of HfPd2Al Heusler compound: Experimental and theoretical study
• Role of Oxygen Electrons in the Metal-Insulator Transition in the Magnetoresistive Oxide La${}_{2-2x}$Sr${}_{1+2x}$Mn${}_2$O${}_7$ Probed by Compton Scattering
• Ferromagnetic structures in Mn2CoGa and Mn2CoAl doped by Co, Cu, V, and Ti
• Prediction of three-fold fermions in a nearly-ideal Dirac semimetal BaAgAs
• Superconductivity of Mo3Sb7 from first principles
• Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering
• Disorder-induced significant enhancement in magnetization of ball-milled Fe2CrGa alloy
• Spin moment over 10-300 K and delocalization of magnetic electrons above the Verwey transition in magnetite
• Failure of t-J models in describing doping evolution of spectral weight in x-ray scattering, optical and photoemission spectra of the cuprates
• Atomic moments in Mn2CoAl thin films analyzed by X-ray magnetic circular dichroism
• Low-moment ferrimagnetic phase of the Heusler compound Cr2CoAl
• A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy
• Fermiology via the electron momentum distribution
• Magnetocaloric properties of Fe_{2-x}T_xP (T = Ru and Rh) from electronic structure calculations and magnetisation measurements
• Magnetic properties of low-moment ferrimagnetic Heusler Cr2CoGa thin films grown by molecular beam epitaxy
• Discovery and characterization of magnetism in sigma-phase intermetallic Fe-Re compounds
• Electronic structure of the sigma-phase in paramagnetic Fe-V alloys. Experimental and theoretical study
• Electronic structure and excitations in oxygen deficient CeO${}_{2-\delta }$ from DFT calculations
• NMR and Mossbauer study of spin dynamics and electronic structure of Fe{2+x}V{1-x}Al and Fe2VGa
• Surfaces of colloidal PbSe nanocrystals probed by thin-film positron annihilation spectroscopy
• Superconductivity near the Mott-Ioffe-Regel limit in the high-entropy alloy superconductor (ScZrNb)${}_{1-x}$(RhPd)${}_x$ with a CsCl-type lattice
• The high-energy anomaly in ARPES spectra of the cuprates-many body or matrix element effect?
• Magnetic properties of $\sigma$-FeCr alloy as calculated with the charge and spin self-consistent KKR(CPA) method
• Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li${}_x$Mn${}_2$O${}_4$
• Structural and electronic properties of the spin-filter material CrVTiAl with disorder
• Electrical and magnetic properties of thin films of the spin-filter material CrVTiAl
• Temperature dependent orbital degree of freedom in a bilayer manganite by magnetic Compton scattering
• A Fermi Surface study of Ba${}_{1-x}$K${}_x$BiO${}_3$
• Magnetic momentum density, Fermi surface and directional magnetic Compton profiles in LaSr${}_2$Mn${}_2$O${}_7$ and La${}_{1.2}$Sr${}_{1.8}$Mn${}_2$O${}_7$
• Structural and electronic properties of the mu-phase Fe-Mo compounds
• Bulk Fermi surface and momentum density in heavily doped La${}_{2-x}$Sr${}_x$CuO${}_4$ using high resolution Compton scattering and positron annihilation spectroscopies
• Competition of ferromagnetism and superconductivity in Sc3InB
• Lindhard and RPA susceptibility computations in extended momentum space in electron doped cuprates
• X-ray absorption near-edge spectra of overdoped La_2-xSr_xCuO_4 high-T_c superconductors
• Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor
• Local distortions of the crystal structure and their influence on the electronic structure and superconductivity of the high-entropy alloy (TaNb)0.67(HfZrTi)0.33
• Electronic structure, magnetism and spin fluctuations in the superconducting weak ferromagnet Y4Co3
• Extracting d-orbital occupancy from magnetic Compton scattering in bilayer manganites
• Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries
• Proposal to determine the Fermi-surface topology of a doped iron-based superconductor using bulk-sensitive Fourier-transform Compton scattering
• Electronic Structures of Fe${}_{3-x}V$_x$Si Probed by Photoemission Spectroscopy
• Formation energy in σ-phase Fe-V alloys
• Uniaxial "nematic-like" electronic structure and Fermi surface of untwinned CaFe2As2
• Superconducting and Antiferromagnetic Properties of Dual-Phase V${}_3$Ga
• Electronic structure and magnetic properties of RMnX (R= Mg, Ca, Sr, Ba, Y; X= Si, Ge) studied by KKR method
• Induced superconductivity in noncuprate layers of the Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$ high-temperature superconductor: Modeling of scanning tunneling spectra
• Effect of Hole Doping on the Electronic Structure of Tl2201
• Uniform electronic states and $s$-wave superconductivity in a strongly disordered high-entropy compound (RuRhPdIr)${}_{0.6}$Pt${}_{0.4}$Sb
• The effect of Ni doping on the electronic structure and superconductivity in the noncentrosymmetric ThCoC2
• High resolution Compton scattering as a Probe of the Fermi surface in the Iron-based superconductor $La{O}_{1-x}{F}_{x}FeAs$
• Probing the semiconductor-to-dirac semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering
• Effect of partial substitution of iso-valent Mo at Cr-site on electronic structure and physical properties of Fe2CrAl