Full-potential, linearized augmented plane wave programs for crystalline systems

1990/06/01 by P. Blaha, Peter Blaha, Karlheinz Schwarz +4 · 3,548 citations
Earth and Planetary Sciences · Materials Science · Mathematics · Physics and Astronomy · #Condensed matter physics #Eigenvalues and eigenvectors #Geometry #High-pressure geophysics and materials #Mathematics #Physics #Plane wave #Quantum electrodynamics #Quantum mechanics #Rare-earth and actinide compounds #Scalar (mathematics) #Solid-state spectroscopy and crystallography #Valence (chemistry)

paper · doi:10.1016/0010-4655(90)90187-6

published in Computer Physics Communications 59(2), 399-415 (Elsevier BV)

openalex publication_date 1990/06/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Cited by

• Electronic structure calculations of solids using the WIEN2k package for material sciences
• DFT calculations of solids with LAPW and WIEN2k
• First-principles investigation of strain-tuned optoelectronic properties of Rb2AgBiBr6 for photocatalytic hydrogen production and CO2 reduction
• Mean‐field potential approach to the quasiharmonic theory of solids
• Electronic structure of solids with WIEN2k
• Comprehensive first-principles studies of structural, dynamical, elastic, electronic, thermoelectric, and thermodynamic properties of Half-Heusler TiGaAu compound
• Polarization-Magnetization Coupling in Visible Light Ferroelectric Double Perovskites
• C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities
• Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in X₂MnGa (X = Ti, Ir) Heusler compounds
• WIEN2k: An APW+lo program for calculating the properties of solids
• Comprehensive DFT exploration of structural, electronic, magnetic and elastic properties of HfM2 (M = Cr, Mn, and Fe) intermetallic compounds
• Superconductivity in Boron-Doped Diamond
• SPLENDOR: a novel detector platform to search for light dark matter with narrow-gap semiconductors
• Band-Gap Tunability in Anharmonic Perovskite-like Semiconductors Driven by Polar Electron-Phonon Coupling
• Non-collinear magnetism contra frustration: Magnetic order and anisotropy in hexagonal MnPtGa
• Coexistence of ferro- and antiferromagnetic order in Mn-doped Ni₂MnGa
• Ab Initio Density Functional Theory Studies of Hydrogen Adsorption at the V2O5(010) Surface
• Constraints on magnetism and correlations in RuO₂ from lattice dynamics and Mössbauer spectroscopy
• First-principles investigation of MXenesM4C3<mml:mspace class="nbsp" width="1em"/>(M=Sc,<mml:mspace class="nbsp" width="1em"/>Cr,<mml:mspace class="nbsp" width="1em"/>and<mml:mspace class="nbsp" width="1em"/>Mn)for clean energy
• Anomalous, anomalous Hall effect in the layered, Kagome, Dirac semimetal KV₃Sb₅
• Structure, Chemical Bonding, and Nuclear Quadrupole Interactions of β-Cd(OH)2: Experiment and First Principles Calculations
• Strained tetragonal states and Bain paths in metals
• Scattering of Rare-Gas Atoms at a Metal Surface: Evidence of Anticorrugation of the Helium-Atom Potential Energy Surface and the Surface Electron Density
• Magnetic coupling inCoCr2O4andMnCr2O4: AnLSDA+Ustudy
• Reactions of xenon with iron and nickel are predicted in the Earth's inner core
• Electronic structure of the pyrochlore metalsCd2Os2O7andCd2Re2O7
• Magnetism in systems with various dimensionalities: A comparison between Fe and Co
• Origin of the 150-K Anomaly in LaFeAsO: Competing Antiferromagnetic Interactions, Frustration, and a Structural Phase Transition
• Modeling the Electronic Behavior ofγ−LiV2O5: A Microscopic Study
• Electron confinement and optical enhancement inSi/SiO2superlattices
• Detailed electronic structure studies on superconductingMgB2and related compounds
• Dipole matrix element approach versus Peierls approximation for optical conductivity
• Adsorbed3dtransition-metal atoms and dimers on Au(111): Signatures derived from one-electron calculations
• Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ
• Atomic correlations in itinerant ferromagnets: Quasi-particle bands of nickel
• Ab initioinvestigation ofVOSeO3: A spin gap system with coupled spin dimers
• Sodium under pressure: bcc to fcc structural transition and pressure-volume relation to 100 GPa
• Magnetic relaxation properties of helium-3 adsorbed on hexagonal boron nitride
• Itinerant metamagnetism and possible spin transition in LaCoO3 by temperature/hole doping
• Half-metallic ferrimagnetism inMn2VAl
• Linear augmented-plane-wave frozen-phonon calculation, shell-model lattice dynamics, and specific-heat measurement of SnO
• Lattice dynamics and the high-pressure equation of state of Au
• First-principles calculations of a high-pressure synthesized compound PtC
• Absorption spectroscopy with sub-angstrom beams: ELS in STEM
• Analytic model of the shear modulus at all temperatures and densities
• Orbital state and magnetic properties ofLiV2O4
• Stable and metastable structures of Co on Cu(001): Anab initiostudy
• Anisotropy of orbital moments and magnetic dipole termTzinCrO2:Anab initiostudy
• Band structure ofMgB2with different lattice constants
• Protected Fe valence in quasi-two-dimensionalα-FeSi2
• Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
• Abinitiopseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
• Electronic structure and properties in perovskite CaTiO3from first principle
• Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable toAb InitioTheory
• First-principles electronic structure of spinelLiCr2O4:A possible half-metal
• Density functional approach to study structural properties and electric field gradients in rare earth materials
• Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles
• 57Fe Mössbauer study of Lu2Fe3Si5 iron silicide superconductor
• Magnetoelectronic properties of a ferrimagnetic semiconductor: The hybrid cupromanganiteCaCu3Mn4O12
• Monolayer MXenes: promising half-metals and spin gapless semiconductors
• Precision and efficiency in solid-state pseudopotential calculations
• A weak topological insulator state in quasi-one-dimensional bismuth iodide
• Ab initioinvestigation of magnetism in two-dimensional uranium systems
• First-principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)
• ZrZn2:Geometrical enhancement of the local density of states and quantum design of magnetic instabilities
• Indium selenide: an insight into electronic band structure and surface excitations. [europepmc]
• Structural, Elastic, Electronic and Optical Properties of SrTMO₃ (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study. [europepmc]
• Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors. [europepmc]
• Robust half-metallicity and magnetic phase transition in Sr 2 CrReO 6 via strain engineering. [europepmc]
• Structural, Electronic, and Optical Properties of CsPb(Br 1-x Cl x ) 3 Perovskite: First-Principles Study with PBE-GGA and mBJ-GGA Methods. [europepmc]
• Insulator-to-half metal transition and enhancement of structural distortions in [Formula: see text] double perovskite oxide via hole-doping. [europepmc]
• Computational Methods for Charge Density Waves in 2D Materials. [europepmc]
• Improved resistive switching characteristics of a multi-stacked HfO 2 /Al 2 O 3 /HfO 2 RRAM structure for neuromorphic and synaptic applications: experimental and computational study. [europepmc]
• Analysing cation-modified magnetic perovskites A 2 SnFeO 6 (A = Ca, Ba): a DFT study. [europepmc]
• Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu 3 TaX 4 (X = S, Se, and Te): An ab Initio Study. [europepmc]
• Real-space measurement of orbital electron populations for Li 1-x CoO 2 . [europepmc]
• Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu 2 ZnGeS 4 . [europepmc]
• Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr 3 (X = Rb, Cs) through ab-initio results. [europepmc]
• A 2 LiGaI 6 (A = Cs, Rb): New lead-free and direct bandgap halide double perovskites for IR application. [europepmc]
• Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis. [europepmc]
• Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO 3 perovskites (X = Na, Cs, Ca, Ra). [europepmc]
• An orbital strategy for regulating the Jahn-Teller effect. [europepmc]
• Engineering LiBH 4 -Based Materials for Advanced Hydrogen Storage: A Critical Review of Catalysis, Nanoconfinement, and Composite Design. [europepmc]
• Giant thermally induced band-gap renormalization in anharmonic silver chalcohalide antiperovskites. [europepmc]
• Revealing disorder parameter and deformation electron density using electron diffraction. [europepmc]
• First-principles investigation of the structural, optoelectronic, and thermoelectric properties of Sr 2 MgXO 6 (X = S, Se) double perovskite materials. [europepmc]
• Uncovering a stable Cs 2 SnGeCl 6 -lead-free halide double perovskite for photovoltaics through integrated DFT and SCAPS-1D analysis. [europepmc]
• Spin-polarized DFT study of Pr 2 EuMO 6 (M = Co, Fe) double perovskites for spintronic and energy applications. [europepmc]
• Synthesis, Structure, and Thermoelectric Properties of Quaternary Selenides M 2 In 5 Sb 9 Se 23 (M = Sn, Pb) with NaCl-Type Ribbon Motifs. [europepmc]
• First-principles investigation of direct band gap double perovskite halides A 2 AgIrCl 6 (A = Cs, Rb, K) for enhanced photovoltaic performance. [europepmc]