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First-principles prediction of energy bandgaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation

https://doi.org/10.1063/5.0178165
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1016/0304-8853(94)90078-7openalex-snapshot
From nonmagnetic semiconductor to itinerant ferromagnet in the TiNiSn-TiCoSn series
inferredcites →https://doi.org/10.1016/j.cpc.2018.01.012openalex-snapshot
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
inferredcites →https://doi.org/10.1016/j.pmatsci.2022.101017openalex-snapshot
Heusler alloys: Past, properties, new alloys, and prospects
inferredcites →https://doi.org/10.1016/j.progsolidstchem.2011.02.001openalex-snapshot
Simple rules for the understanding of Heusler compounds
inferredcites →https://doi.org/10.1016/s0038-1098(02)00028-5openalex-snapshot
All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
inferredcites →https://doi.org/10.1016/s0166-1280(00)00483-8openalex-snapshot
Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations
inferredcites →https://doi.org/10.1016/s0925-8388(99)00549-6openalex-snapshot
Electronic phase diagram of the XTZ (X=Fe, Co, Ni; T=Ti, V, Zr, Nb, Mn; Z=Sn, Sb) semi-Heusler compounds
inferredcites →https://doi.org/10.1021/acs.jpclett.0c02405openalex-snapshot
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
inferredcites →https://doi.org/10.1063/1.1390175openalex-snapshot
Jacob’s ladder of density functional approximations for the exchange-correlation energy
inferredcites →https://doi.org/10.1063/1.1564060openalex-snapshot
Hybrid functionals based on a screened Coulomb potential
inferredcites →https://doi.org/10.1063/1.2204597openalex-snapshot
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
inferredcites →https://doi.org/10.1063/1.2213970openalex-snapshot
A simple effective potential for exchange
inferredcites →https://doi.org/10.1063/1.464304openalex-snapshot
A new mixing of Hartree–Fock and local density-functional theories
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferredcites →https://doi.org/10.1088/0953-8984/10/5/011openalex-snapshot
Crossover from semiconductor to magnetic metal in semi-Heusler phases as a function of valence electron concentration
inferredcites →https://doi.org/10.1088/0953-8984/20/29/293201openalex-snapshot
Combining DFT and many-body methods to understand correlated materials
inferredcites →https://doi.org/10.1088/0953-8984/23/25/253201openalex-snapshot
Correlation effects in transition metals and their alloys studied using the fully self-consistent KKR-based LSDA + DMFT scheme
inferredcites →https://doi.org/10.1088/1361-648x/ab4007openalex-snapshot
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
inferredcites →https://doi.org/10.1088/1361-648x/ac268copenalex-snapshot
Transport properties of Heusler compounds and alloys
inferredcites →https://doi.org/10.1103/physrev.136.b864openalex-snapshot
Inhomogeneous Electron Gas
inferredcites →https://doi.org/10.1103/physrev.139.a796openalex-snapshot
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.44.13298openalex-snapshot
Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling
inferredcites →https://doi.org/10.1103/physrevb.45.13244openalex-snapshot
Accurate and simple analytic representation of the electron-gas correlation energy
inferredcites →https://doi.org/10.1103/physrevb.66.134428openalex-snapshot
Origin and properties of the gap in the half-ferromagnetic Heusler alloys
inferredcites →https://doi.org/10.1103/physrevb.74.125120openalex-snapshot
Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials
inferredcites →https://doi.org/10.1103/physrevb.79.085104openalex-snapshot
Calculation of the lattice constant of solids with semilocal functionals
inferredcites →https://doi.org/10.1103/physrevb.81.125102openalex-snapshot
Efficient implementation of the GW approximation within the all-electron FLAPW method
inferredcites →https://doi.org/10.1103/physrevb.81.245113openalex-snapshot
Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
inferredcites →https://doi.org/10.1103/physrevb.86.045116openalex-snapshot
Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb
inferredcites →https://doi.org/10.1103/physrevb.86.245115openalex-snapshot
GW study of the half-metallic Heusler compounds Co 2 MnSi and Co 2 FeSi
inferredcites →https://doi.org/10.1103/physrevb.87.045103openalex-snapshot
Modified Becke-Johnson potential investigation of half-metallic Heusler compounds
inferredcites →https://doi.org/10.1103/physrevb.88.045206openalex-snapshot
GW study of topological insulators Bi 2 Se 3 , Bi 2 Te 3 , and Sb 2 Te 3 : Beyond the perturbative one-shot approach
inferredcites →https://doi.org/10.1103/physrevb.88.134402openalex-snapshot
Ab initiocalculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
inferredcites →https://doi.org/10.1103/physrevb.93.195155openalex-snapshot
Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors
inferredcites →https://doi.org/10.1103/physrevb.95.024411openalex-snapshot
Computational investigation of half-Heusler compounds for spintronics applications
inferredcites →https://doi.org/10.1103/physrevb.96.195309openalex-snapshot
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
inferredcites →https://doi.org/10.1103/physrevlett.102.226401openalex-snapshot
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
inferredcites →https://doi.org/10.1103/physrevlett.115.036402openalex-snapshot
Strongly Constrained and Appropriately Normed Semilocal Density Functional
inferredcites →https://doi.org/10.1103/physrevlett.45.566openalex-snapshot
Ground State of the Electron Gas by a Stochastic Method
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.96.197203openalex-snapshot
Half-Metallic Ferromagnetism Induced by Dynamic Electron Correlations in VAs
inferredcites →https://doi.org/10.1103/physrevmaterials.4.073401openalex-snapshot
Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films
inferredcites →https://doi.org/10.1103/physrevmaterials.6.114401openalex-snapshot
Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds
inferredcites →https://doi.org/10.1103/physrevmaterials.7.054405openalex-snapshot
Spin-polarized two-dimensional electron/hole gas at the interface of nonmagnetic semiconducting half-Heusler compounds: Modified Slater-Pauling rule for half-metallicity at the interface
inferredcites →https://doi.org/10.1109/20.951101openalex-snapshot
Magnetism of new semi-Heusler compounds FeVSn and CoVSn
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
inferredcites →https://doi.org/10.3390/nano13132010openalex-snapshot
Slater–Pauling Behavior in Half-Metallic Heusler Compounds
inferredcites →https://doi.org/10.5488/cmp.21.43705openalex-snapshot
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4872932openalex-extracted
Spin-Polarized Dft Calculations for Physical Properties of Novel Kvsb Halfheusler Compound for Spintronic and Thermodynamic Applicability
inferred← citeshttps://doi.org/10.1002/pssb.202500503openalex-snapshot
Ab initio Study of CoAsX (X = Ti, Zr, Hf) Compounds With PromisingProperties for Optoelectronic Applications
inferred← citeshttps://doi.org/10.1007/s12648-024-03131-5openalex-snapshot
New quaternary half-metallic materials CoZrFeZ (Z = As, Sb): A first-principle study
inferred← citeshttps://doi.org/10.1016/j.jmmm.2025.172792openalex-snapshot
Spin gapped metals: A novel class of materials for multifunctional spintronic devices
inferred← citeshttps://doi.org/10.1016/j.physb.2026.418620openalex-snapshot
Spin oriented calculation of electronic band structure, thermoelectric, optical, and vibrational properties of ScGa2Ru Heusler alloy: DFT approach
inferred← citeshttps://doi.org/10.1039/d5ra00220fopenalex-snapshot
First-principles investigation of thermoelectric performance in KMnZ (Z = Sn, Pb) half-Heusler alloys
inferred← citeshttps://doi.org/10.1103/6y6t-xkx4openalex-snapshot
Combining quasiparticle self-consistent G W and machine-learned DFT + U to assess half-metallicity in Co- and Ni-based Heuslers
inferred← citeshttps://doi.org/10.1103/b5gy-nc6yopenalex-snapshot
Comprehensive landscape and simple rules for transition metal Heusler semiconductors
inferred← citeshttps://doi.org/10.1103/bf1b-wyp9openalex-snapshot
Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening
inferred← citeshttps://doi.org/10.1103/f4wj-12gtopenalex-snapshot
Itinerant versus localized magnetism in spin-gapped metallic half-Heusler compounds: Stoner criterion and magnetic interactions
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