Density-Functional Perturbation Theory for Quasi-Harmonic Calculations
By Stefano Baroni, Paolo Giannozzi, E. Isaev. 2011
279 citations recorded by the source corpus.
Computer simulations allow for the investigation of many materials properties and processes that are not easily accessible in the laboratory. This is particularly true in the Earth sciences, where the relevant pressures and temperatures may be so extreme that no experimental techniques can operate at those conditions. Computer modeling is often the only source of information on the properties of materials that, combined with indirect evidence (such as seismic data), allows one to discriminate among competing planetary models. Many computer simulations are performed using effective interatomic potentials tailored to reproduce some experimentally observed properties of the materials being investigated. The remoteness of the physically interesting conditions from those achievable in the laboratory, as well as the huge variety of different atomic coordination and local chemical state occurring in the Earth interior, make the dependability of semi-empirical potentials questionable. First-principles techniques based on density-functional theory (DFT) (Hohenberg and Kohn 1964; Kohn and Sham 1965) are much more predictive, not being biased by any prior experimental input, and have demonstrated a considerable accuracy in a wide class of materials and variety of external conditions. The importance of thermal effects in the range of phenomena interesting to the Earth sciences makes a proper account of atomic motion essential. Traditionally, this is achieved using molecular dynamics techniques which have been successfully combined with DFT in the first-principles molecular dynamics technique of Car and Parrinello (1985). Well below the melting temperature, the numerical efficiency of molecular dynamics is limited by the lack of ergodicity, which would require long simulation times, and by the importance of long-wavelength collective motions (phonons), which would require large simulation cells. Both difficulties are successfully dealt with in the quasi-harmonic approximation (QHA) where the thermal properties of solid materials are traced back to those of a system of non-interacting …
Subfields: Geophysics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/b30f55787e1bae6c33443e17ee912dd985e28c07
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Citations in the corpus
- Anisotropic elastic and thermal properties of the double perovskite slab–rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure (2012, background): “In searching for materials with lower thermal conductivity there are a number of guidelines for identifying candidate compounds, for instance a large mean atomic mass, a large number of atoms per unit cell, site disorder of ions on multiple sub-lattices, weak atomic bonding and a high concentration…”