Reliable lattice dynamics from an efficient density functional

Abstract

First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel materials with distinct properties demands that first principles predictions are accurate, transferable, efficient, and reliable for a wide variety of materials. In this work, we demonstrate that the recently constructed r2SCAN density functional meets this need for general systems by demonstrating phonon dispersions for typical systems with distinct chemical characteristics. The functional's performance opens a door for phonon-mediated materials discovery from first principles calculations.

References in corpus (23)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Phonons and related properties of extended systems from density-functional perturbation theory
• Conventional superconductivity at 203 K at high pressures
• The metallization and superconductivity of dense hydrogen sulfide
• Phase transitions in BaTiO${}_3$ from first principles
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Compressive sensing lattice dynamics. I. General formalism
• Antiferromagnetic Ground State of La${}_2$CuO${}_4$: A Parameter-free Ab Initio Description
• Landscape of competing stripe and magnetic phases in cuprates
• Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
• Accurate and numerically efficient r${}^2$SCAN meta-generalized gradient approximation
• Deorbitalization strategies for meta-GGA exchange-correlation functionals
• Meta-GGA Performance in Solids at Almost GGA Cost
• Assessing the SCAN functional for itinerant electron ferromagnets
• Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
• Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional

Cited by in corpus (10)

• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• A Pathway to Efficient Simulations of Charge Density Waves in Transition Metal Dichalcogenides: A Case Study for TiSe2
• Critical role of magnetic moments on lattice dynamics in YBa${}_2$Cu${}_3$O${}_6$
• Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa${}_2$Cu${}_3$O${}_6$
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
• Evidence of Weyl Fermion Enhanced Thermal Conductivity Under Magnetic Fields in Antiferromagnetic Topological Insulator Mn(Bi(1-x)Sb(x))2Te4
• Accuracy of metaGGA functionals in describing transition metal fluorides
• Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
• Comparison of SCAN+U and r2SCAN+U for Charge Density Wave Instability and Lattice Dynamics in CuTe