Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO

Abstract

We present a theory and a calculation scheme of structural optimization at finite temperatures within the quasiharmonic approximation (QHA). The theory is based on an efficient scheme of updating the interatomic force constants with the change of crystal structures, which we call the IFC renormalization. The cell shape and the atomic coordinates are treated equally and simultaneously optimized. We apply the theory to the thermal expansion and the pyroelectricity of wurtzite GaN and ZnO, which accurately reproduces the experimentally observed behaviors. Furthermore, we point out a general scheme to obtain correct $T$ dependence at the lowest order in constrained optimizations that reduce the number of effective degrees of freedom, which is helpful to perform efficient QHA calculations with little sacrificing accuracy. We show that the scheme works properly for GaN and ZnO by comparing with the optimization of all the degrees of freedom.

References in corpus (21)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives
• Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO${}_3$ with first-principles anharmonic force constants
• Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations
• Thermal properties of materials from ab-initio quasi-harmonic phonons
• Compressive sensing lattice dynamics. I. General formalism
• First-principles study of phonon anharmonicity and negative thermal expansion in ScF3
• A nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
• An efficient ab-initio quasiharmonic approach for the thermodynamics of solids
• Mechanisms of pyroelectricity in three- and two-dimensional materials
• Anharmonic Phonon Quasiparticle Theory of Zero-point and Thermal Shifts in Insulators: Heat Capacity, Bulk Modulus, and Thermal Expansion
• Negative Thermal Expansion in cubic ZrW2O8: Role of Phonons in Entire Brillouin Zone From ab-inito Calculations
• Thermal Expansion in Insulating Solids From First Principles
• Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO${}_3$
• Theory of thermal expansion: Quasi-harmonic approximation and corrections from quasiparticle renormalization
• First-principles study of pyroelectricity in GaN and ZnO
• Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO${}_3$
• Anharmonic Grüneisen theory based on self-consistent phonon theory: Impact of phonon-phonon interaction neglected in the quasiharmonic theory
• A Thermal Gradient Approach for the Quasi-Harmonic Approximation and its Application to Improved Treatment of Anisotropic Expansion
• The generalized quasiharmonic approximation via space group irreducible derivatives

Cited by in corpus (5)

• Quantum lattice dynamics and their importance in ternary superhydride clathrates
• A First-Principles Explanation of the Luminescent Line Shape of SrLiAl${}_3$N${}_4$:Eu${}^{2+}$ Phosphor for Light-Emitting Diode Applications
• High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
• Approximations in first-principles volumetric thermal expansion determination
• Efficient first-principles approach to Gibbs free energy with thermal expansion