Temperature-dependent effective third-order interatomic force constants from first principles

2013/08/25 by Olle Hellman, Igor A. Abrikosov · 453 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Ab initio #Chemistry #Computational chemistry #Condensed matter physics #Force constant #High-pressure geophysics and materials #Interatomic potential #Materials science #Molecular dynamics #Molecule #Order (exchange) #Phonon #Physics #Quantum mechanics #Rare-earth and actinide compounds #Semiconductor materials and interfaces #Softening #Statistical physics #Thermodynamics #Third order #cond-mat.mtrl-sci #cond-mat.stat-mech

paper · pdf · doi:10.1103/physrevb.88.144301

published in Physical Review B 88(14) (American Physical Society)

arxiv created 2013/08/25 · openalex publication_date 2013/10/01 · arxiv updated 2013/10/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The temperature-dependent effective potential (TDEP) method is generalized beyond pair interactions. The second- and third-order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature. The reliability of the approach is demonstrated by calculations of the mode Gr"uneisen parameters for Si. We show that the extension of TDEP to a higher order allows for an efficient calculation of the phonon life time, in Si as well as in \ensuremathε-FeSi; a system that exhibits anomalous softening with temperature.

Citations

• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Dynamical Theory of Crystal Lattices
• Special points for Brillouin-zone integrations
• A molecular dynamics method for simulations in the canonical ensemble
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Spectral and Fermi surface properties from Wannier interpolation

Cited by

• Rotational Soft Modes and Octahedral Distortion as Design Principles for Ultralow Thermal Conductivity in Halide Materials
• Predicting neutron experiments from first principles: A workflow powered by machine learning
• Unraveling the significance of Raman modes, Gruneisen parameters and phonon lifetimes in the hexagonal allotropes of Silicon and Germanium compounds
• Uncovering Antipolar Ordering and Pressure-Tunable Phases in Hexagonal LaN

Related

• Path-integral molecular dynamics with actively-trained and universal machine learning force fields
• Correction of Density-Functional-Theory based polynomial interatomic potentials to reproduce experimental melting properties
• Phonon-Mediated Thermal Transport in Nanocrystalline Silicon Using Machine-Learning Interatomic Potentials
• First-principles phonon physics using the Pheasy code
• Finite temperature external potential in crystalline solids