High-throughput density-functional perturbation theory phonons for inorganic materials (original) (raw)
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Computational Materials Science
The diffusion of large databases collecting different kind of material properties from highthroughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques. Phonon calculations have already been employed successfully to predict materials properties and interpret experimental data, e.g. phase stability, ferroelectricity and Raman spectra, so their availability for a large set of materials will further increase the analytical and predictive power at hand. Moving to a larger scale with density functional perturbation calculations, however, requires the presence of a robust framework to handle this challenging task. In light of this, we automatized the phonon calculation and applied the result to the analysis of the convergence trends for several materials. This allowed to identify and tackle some common problems emerging in this kind of simulations and to lay out the basis to obtain reliable phonon band structures from high-throughput calculations, as well as optimizing the approach to standard phonon simulations. arXiv:1710.06028v2 [cond-mat.mtrl-sci]
Ab initio calculations of phonon properties and spectra in condensed matter
2015
Ab initio calculations of phonon properties and spectra in condensed matter Shauna M. Story Chair of the Supervisory Committee: Chair John J. Rehr Physics Phonons, the quantization of atomic vibrations, are important in studying many solid state properties, ranging from Raman, infrared, and neutron scattering to thermal expansion, specific heat, and heat conductivity to electrical resistivity and superconductivity. Generally, modeling the interatomic forces and vibrational modes of a given system require costly computer simulations, though once calculated, they provide the means to a wide variety of phonon properties. Our goal is to enable easy access to these phonon properties and to do this, we have developed a framework for easily automating the workflows involved in interfacing a phonon mode calculation with the analysis tools for determining such physical properties. This was originally implemented with the ai2ps (ab initio to phonon spectra) tool, meant solely for the calculat...
Phonons and related crystal properties from density-functional perturbation theory
Reviews of Modern Physics, 2001
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long-wavelength vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.
Ab initiocalculation of phonon dispersions in II-VI semiconductors
Physical review, 1993
The vibrational properties of ZnSe, ZnTe, CdSe, and CdTe are determined by density-functional perturbation theory. To this end we have generalized this method so as to explicitly account for the nonlinear core correction to the exchange and correlation energy of systems treated with pseudopotentials. Furthermore, we have implemented a method to enhance the transferability of pseudopotentials of group-II atoms with shallow d electrons frozen in the core. The accuracy obtained in this way is similar to that previously achieved for elemental and III-V semiconductors.
Ab initiocalculation of phonon dispersions in semiconductors
Physical review, 1991
The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon dispersions for the elemental semiconductors Si and Ge, and for the III-V semiconductor compounds GaAs, A1As, GaSb, and A1Sb. Our results are in excellent agreement with experiments where available, and provide predictions where they are not. As a byproduct, we obtain real-space interatomic force constants for these materials, which are useful both for interpolating the dynamical matrices through the Brillouin zone, and as ingredients of approximate calculations for mixed systems such as alloys and microstructures. The possibility of studying these systems using the force constants of the pure materials relies on the so-called mass approximation, i.e. , on neglecting the dependence of the force constants upon composition. The accuracy of such an approximation is tested and found to be very good for cationic intermixing in binary semiconductors, while it is less so for anionic substitutions.
Phonons and related properties of extended systems from density-functional perturbation theory
Reviews of Modern Physics, 2000
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.
Ab initio calculation of the structural and dynamical properties of layered semiconductors
Computational Materials Science, 2001
We present a theoretical ®rst-principles investigation of the structure and lattice dynamics of several layered semiconductors. The equilibrium structure as obtained by minimization of the total energy of the bulk materials is in good agreement with experiment. Furthermore, we have investigated the surface of these materials in order to obtain information on the van der Waals epitaxial growth. We found that the relaxed atomic positions at the surface deviate from the ideal ones in the bulk by less than 1%, which is obviously a consequence of the weak interlayer forces. Additionally, bulk phonon-dispersion curves have been calculated along several high symmetry directions within the density-functional perturbation theory (DFPT). The weak interlayer interaction makes the vibrational properties of the bulk very similar to those of the surface. In fact, our ab initio calculations for the bulk reproduce well both the experimental bulk phonon frequencies obtained by inelastic neutron scattering and the experimental surface phonon dispersion measured with inelastic He-atom scattering (HAS).
Phonon density of states of model ferroelectrics
MRS Proceedings, 2010
First principles density functional calculations and inelastic neutron scattering measurements have been used to study the variations of the phonon density of states of PbTiO3 and SrTiO3 as a function of temperature. The phonon spectra of the quantum paraelectric SrTiO3 is found to be fundamentally distinct from those of ferroelectric PbTiO3 and BaTiO3. SrTiO3 has a large 70-90 meV phonon band-gap in both the low temperature antiferrodistortive tetragonal phase and in the high temperature cubic phase.Key bonding changes in these perovskites lead to spectacular differences in their observed phonon density of states.
Vibrational properties and thermochemistry from first principles
MATERIALS SCIENCE-POLAND
The simulation of vibrational properties and finite temperature effects based on ab initio calculation of phonons within the direct approach is discussed. The implementation of the approach within an auto-mated computational framework is outlined, and applications in rather diverse fields are demonstrated: phonon dispersion of GaAs, Kohn anomaly in Niobium, rattling modes in thermoelectric skutterudites, reaction enthalpies and formation enthalpies of hydrides and hydrogen storage materials, phase transfor-mations, surface reconstruction of Si(111), and adsorption of CO molecules on a Ni(001) surface.