A More Accurate Generalized Gradient Approximation for Solids

Abstract

We present 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 (PBE) GGA. The new functional is based on a diffuse radial cutoff for the exchange-hole in real space, and the analytic gradient expansion of the exchange energy for small gradients. There are no adjustable parameters, the constraining conditions of PBE are maintained, and the functional is easily implemented in existing codes.

5 pages, corrected the errors of the sublimation energy of Ih ice

References in corpus (5)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Phase transitions in BaTiO${}_3$ from first principles
• Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites
• Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations

Cited by in corpus (180)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Van der Waals density functionals applied to solids
• Assessing the Performance of Recent Density Functionals for Bulk Solids
• Libxc: a library of exchange and correlation functionals for density functional theory
• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• First-principles predictions of low-energy phases of multiferroic BiFeO3
• First-principles theory and calculation of flexoelectricity
• Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
• Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
• Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications
• Engineering multiferroism in CaMnO${}_3$
• Investigation of structural and optoelectronic properties of BaThO3
• Hybrid functional study of proper and improper multiferroics
• First-principles theory of frozen-ion flexoelectricity
• Functional form of the generalized gradient approximation for exchange: The PBE$\alpha$ functional
• Experimental and theoretical evidence for pressure-induced metallization in FeO with the rock-salt type structure
• First principles-based calculation of the electrocaloric effect in BaTiO${}_3$: comparison between direct and indirect methods
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• From a normal insulator to a topological insulator in plumbene
• First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
• Hyperfine interactions in silicon quantum dots
• Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter
• Electronic structure and superconductivity of BiS2-based compounds LaO1-xFxBiS2
• Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations
• Ab initio melting curve of molybdenum by the phase coexistence method
• Gradient-dependent density functionals of the PBE type for atoms, molecules and solids
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• The electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods
• Highly-confined spin-polarized two-dimensional electron gas in SrTiO${}_3$/SrRuO${}_3$ superlattices
• Topology of the polarization field in ferroelectric nanowires from first principles
• Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder
• Coupling and competition between ferroelectricity, magnetism, strain and oxygen vacancies in AMnO3 perovskites
• Magnetism from $2p$ States in Alkaline Earth Monoxides: Trends with Varying N Impurity Concentration
• Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress
• The electrocaloric effect in BaTiO${}_3$ at all three ferroelectric transitions: anisotropy and inverse caloric effects
• Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Carbon Nitride Frameworks and Dense Crystalline Polymorphs
• First-principles re-investigation of bulk WO3
• Homopolar bond formation in ZnV${}_2$O${}_4$ close to a metal-insulator transition
• Semiclassical atom theory applied to solid-state physics
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Lattice Dynamics and Thermal Equation of State of Platinum
• Quantum Monte Carlo for minerals at high pressure: Phase stability, equations of state, and elasticity of silica
• Ferroelectric PbTiO${}_3$/SrRuO${}_3$ superlattices with broken inversion symmetry
• Electronic Properties, Screening and Efficient Carrier Transport in NaSbS2
• Lattice dynamics and Raman spectrum of BaZrO3 single crystals
• Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO${}_2$ polymorphs
• Thermal Expansion in Insulating Solids From First Principles
• Electronic structure and crystal phase stability of palladium hydrides
• Bandgap engineering of Cd1-xSrxO
• Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO${}_3$
• Shell Model of BaTiO3 Derived from Ab-initio Total Energy Calculations
• Thermoelastic properties of $\alpha$-iron from first-principles
• Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
• Benchmarking Hydrogen-Helium Mixtures with QMC: Energetics, Pressures, and Forces
• Efficient thermoelectric materials using nonmagnetic double perovskites with $d^0$/$d^6$ band filling
• Elastic properties of LaNiO${}_3$ from first-principles calculations
• Many recent density functionals are numerically ill-behaved
• Fermi level influence on the adsorption at semiconductor surfaces - ab initio simulations
• First-principles study of (Ba,Ca)TiO${}_3$ and Ba(Ti,Zr)O${}_3$ solid solutions
• Electrocaloric effect in BaTiO${}_3$: a first-principles-based study on the effect of misfit strain
• Systematic investigation of a family of gradient-dependent functionals for solids
• Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
• Electronic correlation effects in the Cr2GeC Mn+1AXn phase
• First-principles study of the lattice dynamical properties of strontium ruthenate
• Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids
• Electrochemical ferroelectric switching: The origin of polarization reversal in ultrathin films
• Electronic structure investigation of the cubic inverse perovskite Sc3AlN
• Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
• Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
• Zero-temperature generalized phase diagram of the 4d transition metals under pressure
• Ab-initio studies on the phonons of BaTiO3 polytypes: pressure dependences with a hybrid functional
• Foundations of ab initio simulations of electric charges and fields at semiconductor surfaces within slab models
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Electronic structure and chemical bonding anisotropy investigation of wurtzite AlN
• Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_{1-x} Bi_x Alloys
• Localization of electronic states in III-V semiconductor alloys: a comparative study
• Structural and electronic properties of Sr2RuO4-Sr3Ru2O7 heterostructure
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
• Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
• Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
• First-principles modeling of the thermoelectric properties of SrTiO${}_3$/SrRuO${}_3$ superlattices
• On the nature of Surface States Stark Effect at clean GaN(0001) surface
• First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications
• Optical response of silver clusters and their hollow shells from Linear-Response TDDFT
• Origin of Stationary Domain Wall Enhanced Ferroelectric Susceptibility
• Superconductivity in the YIr2Si2 and LaIr2Si2 Polymorphs
• First-principles study of PbTiO${}_3$ under uniaxial strains and stresses
• Magnetic interactions and possible structural distortion in kagome FeGe from first-principles study and symmetry analysis
• Relative phase stability and lattice dynamics of NaNbO${}_3$ from first-principles calculations
• Magnetic properties and electronic structures of intermediate valence systems CeRhSi2 and Ce2Rh3Si5
• Topological Dirac states in a layered telluride TaPdTe${}_5$ with quasi-one-dimensional PdTe${}_2$ chains
• Raman spectra of fine-grained materials from first principles
• Optimization of an exchange-correlation density functional for water
• Adsorption of ammonia at GaN(0001) surface in the mixed ammonia/hydrogen ambient - a summary of ab initio data
• First-principles calculations of Sc2CdS4 and Y2CdS4 compounds
• Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se)
• Space partitioning of exchange-correlation functionals with the projector augmented-wave method
• Local structure of relaxor ferroelectric Sr${}_x$Ba${}_{1-x}$Nb${}_2$O${}_6$ from pair distribution function analysis
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
• Optimized Effective Potential Using The Hylleraas Variational Method
• \emph{Ab initio} calculations of structural stability, thermodynamic and elastic properties of Ni, Pd, Rh, and Ir at high pressures
• Spin-dependent gradient correction for more accurate atomization energies of molecules
• First-Principles Study of Strain Effect on Thermoelectric Properties of LaP and LaAs
• Semilocal exchange hole with an application to range-separation density functional
• Proposal of a one-dimensional electron gas in the steps at the LaAlO${}_3$-SrTiO${}_3$ interface
• Ab-initio study of the relation between electric polarization and electric field gradients in ferroelectrics
• Optical spectra of silver clusters and nanoparticles of all sizes from the TDDFT+U method
• Quantum Size Effects in Pb/Si(111) Thin Films from Density Functional Calculations
• Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO${}_3$ with a Semi-Empirical Effective Hamiltonian
• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
• Anisotropic transport and de Haas$-$van Alphen oscillations in quasi-one-dimensional TaPtTe${}_5$
• Valence and Spin fluctuations in Mn-doped ferroelectric BaTiO3
• Equations of state and stability of MgSiO${}_3$ perovskite and post-perovskite phases from quantum Monte Carlo simulations
• Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
• Half-metallic ferromagnetism in Sr${}_3$Ru${}_2$O${}_7$
• Melting properties of a simple tight-binding model of transition metals: I.The region of half-filled d-band
• First-principles study of lattice dynamical properties of the room-temperature $P{2}_1/n$ and ground-state $P{2}_1/c$ phases of WO${}_3$
• First Principles Theories of Piezoelectric Materials
• Electronic structure of UGe${}_2$ at ambient pressure: comparison with X-ray photoemission spectra
• Superconductivity in PtPb${}_4$ with Possible Nontrivial Band Topology
• A first-principles study of structural and elastic properties of bulk SrRuO${}_3$
• Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (${}^{111}$In-->) ${}^{111}$Cd-Doped SnO${}_2$ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
• All 3d electron-hole bilayers in CrN/MgO(111) multilayers
• Phonon study of rhombohedral BS under high pressure
• SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
• Phase Transitions and Superconductivity in Ternary Hydride Li${}_2$SiH${}_6$ at High Pressures
• Theoretical calculations on the structural, electronic and optical properties of bulk silver nitrides
• Application of Finite Strain Landau Theory To High Pressure Phase Transitions
• On the violation of a local form of the Lieb-Oxford bound
• Electronic and magnetic properties of a quasi-one-dimensional spin chain system, Sr${}_3$NiRhO${}_6$
• Orthorhombic boron oxide under pressure: in situ study by X-ray diffraction and Raman scattering
• Magnon-magnon interaction in monolayer MnBi${}_2$Te${}_4$
• A Method for Predicting Nonequilibrium Thermal Expansion Using Steepest-Entropy-Ascent Quantum Thermodynamics
• General aspects of the vapor growth of semiconductor crystals - a study based on DFT simulations of the NH3/NH2 covered GaN(0001) surface in hydrogen ambient
• First-principles Investigations on Polytypes of BaTiO3: Hybrid Calculations and Pressure Dependences
• The interplay between strong correlation and adsorption distances
• Invariant expansion of the 30-band k.p model and its parameters for III-V compounds
• An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals
• Antiskyrmionic ferroelectric medium
• Accurate ab initio modeling of solid solution strengthening in high entropy alloys
• High-pressure synthesis of boron-rich chalcogenides B12S and B12Se
• Hyperfine local probe study of alkaline-earth manganites SrMnO3 and BaMnO3
• Impact of Zr substitution on the electronic structure of ferroelectric hafnia
• Stability of the tetragonal phase of BaZrO3 under high pressure
• Machine learning for accuracy in density functional approximations
• Metallic nature and site-selective magnetic collapse in iron oxide Fe4O5 at the extreme conditions of Earth's deep interior
• Body centered phase of Cu at high temperature and pressure
• Validation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction
• Structural study and evaluation of thermoelectric properties of single-phase isocubanite (CuFe2S3) synthesized via an ultra-fast efficient microwave radiation technique
• Site-selective magnetic moment collapse in compressed Fe5O6
• Nitride Multilayers as a Platform for Parallel Two-Dimensional Electron-Hole Gases: MgO/ScN(111)
• Magnetic anisotropy in Cr${}_2$GeC investigated by X-ray magnetic circular dichroism and \textit{ab initio} calculations
• Study of magnetic interactions in a spin liquid, Sr3NiPtO6 using density functional approach
• On the crystalline structure of orthorhombic SrRuO${}_3$: A benchmark study of DFT functionals
• A neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia
• Computational insight on the structural, mechanical and thermal properties of Cu${}_2$CdSnSe${}_4$ and Cu${}_2$HgSnSe${}_4$ adamantine materials
• Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra
• On-Top Density in the Nonlinear Metallic Screening and its Implication on the Exchange-Correlation Energy Functional
• Magnetic phase diagram of the antiferromagnet U2Rh2Pb
• Site occupation of indium and jump frequencies of cadmium in FeGa3
• Finite-temperature properties and the hidden ferroelectric $R3c$ phase of bulk CaTiO${}_3$ from second principles
• Bulk moduli of PbS${}_x$Se${}_{1-x}$, PbS${}_x$Te${}_{1-x}$, and PbSe${}_x$Te${}_{1-x}$ from the combination of the $cB\Omega$ model with the modified Born theory compared to generalized gradient approximation
• Comment on "Direct evidence for hidden one-dimensional Fermi surface of hexagonal K0.25WO3"
• Understanding mechanisms of thermal expansion in PbTiO${}_3$ thin-films from first principles: role of high-order phonon-strain anharmonicity
• The hidden order in URu2Si2: Symmetry-induced anti-toroidal vortices
• de Haas-van Alphen effect and the first-principles study of the possible topological stannide Cu${}_3$Sn
• High-Tc BaTiO3 ferroelectric films with frozen negative pressure states
• Pressure-driven superconductivity in the topological insulator GeBi4Te7
• Theoretical study of thermoelectric properties of ${\text{CeIr}}_{\text{4}}{\text{P}}_{\text{12}}$ filled skutterudite for energy conversion
• Ab initio study of the strain dependence of thermopower in electron-doped SrTiO${}_3$
• A Multipoint Method for Approximation of Wavefunctions at a Mesoscopic Scale
• Ferroelectricity and antiferroelectricity in the BaS-PbS system with the rocksalt structure
• Superconductivity in the pressure-amorphized topological insulator CrP${}_4$
• Equations of state of magnesium perovskite and postperovskite: diagnostics from ab initio simulations
• Preserved metallicity and tunable magnetism in Zr-based Janus MXenes