More accurate generalized gradient approximation for solids
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Summary
A new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof GGA.
- Type
- article
- Published
- 2005-07-29
- Cited by
- 1,941
- References
- 40
- Access
- Open access
- OpenAlex
- https://openalex.org/W2048835561
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:51859949
Keywords
Lattice constant, Cutoff, Density functional theory, Lattice (music), Physics
References
- Dynamic local distortions in KNbO3
- Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
- Generalized Gradient Approximation Made Simple.
- Comparing the weighted density approximation with the LDA and GGA for ground-state properties of ferroelectric perovskites
- Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
- Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation.
- Generalized gradient theory for silica phase transitions.
- Tests of a ladder of density functionals for bulk solids and surfaces
- X-ray and neutron diffraction study of ferroelectric PbTiO2
- Origin of ferroelectricity in perovskite oxides
- Lattice parameters and birefringence in PbTiO3 single crystals
- Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
- First-principles computation of material properties: the ABINIT software project
- Structure of rhombohedral ferroelectric barium titanate
- Lattice dynamics and origin of ferroelectricity in BaTiO3: Linearized-augmented-plane-wave total-energy calculations.
- Exact exchange Kohn-Sham formalism applied to semiconductors
- Comment on “Generalized Gradient Approximation Made Simple”
- Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
- First principles analysis of vibrational modes in KNbO3
- H 2 O hydrogen bonding in density-functional theory
Cited by
- Towards an accurate theoretical description of surface processes
- Study of optical properties of silver by using DFT
- Engineering multiferroism in CaMnO3.
- Local Exchange Potentials in Density Functional Theory
- Magnetic properties and electronic structures of intermediate valence systems CeRhSi2 and Ce2Rh3Si5
- H3O+ tetrahedron induction in large negative linear compressibility
- Structural, elastic and vibrational properties of celestite, SrSO4, from synchrotron x-ray diffraction, thermal diffuse scattering and Raman scattering
- The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations.
- Investigations of the Dynamical Response in Solids by Time-Dependent Density-Functional Theory
- Quantum Monte Carlo for Transition Metal Systems: Method Developments and Applications
- Cálculo de primeros principios de las propiedades estructurales y electrónicas del compuesto InP
- A study of the Pressure dependence of electronic and optical properties of ZnSe under LAPW method
- Extrinsic screening of ferroelectric domains in Pb(Zr0.48Ti0.52)O3
- Ab initio surface energetics: beyond chemical accuracy
- Optical properties of the alkali antimonide semiconductors Cs3Sb, Cs2KSb, CsK2Sb and K3Sb
- Process of Diamond Surface Termination by Carboxylic and Amino Groups: A Quantum Mechanics Approach
- Impact of structural differences in carcinopreventive agents indole-3-carbinol and 3,3'-diindolylmethane on biological activity. An X-ray, ¹H-¹⁴N NQDR, ¹³C CP/MAS NMR, and periodic hybrid DFT study.
- Tuning the Transport Properties of Layered Materials for Thermoelectric Applications using First-Principles Calculations
- Etude du couplage magnéto-électrique par des calculs ab initio
- First-principle calculations of the fundamental properties of CuBrxI1−x ternary alloy
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