Combined cluster and atomic displacement expansion for solid solutions and magnetism

  title={Combined cluster and atomic displacement expansion for solid solutions and magnetism},
  author={Kevin F Garrity},
  journal={Physical Review B},
  • K. Garrity
  • Published 31 July 2018
  • Physics, Materials Science
  • Physical Review B
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a combined cluster expansion and atomic displacement expansion, which we fit to first principles energies, forces, and stresses. We then use the expansion to calculate thermodynamic quantities at nearly first principles levels of accuracy. We demonstrate that… Expand
Magnon-phonon hybridization in 2D antiferromagnet MnPSe3
  • T. Mai, K. Garrity, +5 authors Angela R Hight Walker
  • Medicine
  • Science advances
  • 2021
Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3
A magneto-Raman spectroscopy study on multilayered CrI3, focusing on two additional features in the spectra that appear below the magnetic ordering temperature and were previously assigned to high frequency magnons, concludes these modes are actually zone-folded phonons. Expand
Topological surface states of MnBi2Te4 at finite temperatures and at domain walls
MnBi$_2$Te$_4$ has recently been the subject of intensive study, due to the prediction of axion insulator, Weyl semimetal, and quantum anomalous Hall insulator phases, depending on the structure andExpand


First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides.
A scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials, with two challenging cases in which the model potential is strongly anharmonic, namely, the ferroic perovskite oxides PbTiO3 and Sr TiO3. Expand
Energetics of vacancy and substitutional impurities in aluminum bulk and clusters
We present a careful study of the energetics of vacancy and substitutional impurities in aluminum in both the bulk and small cluster environments. The calculations are done within the framework ofExpand
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3.
This work makes systematically improvable approximations which enable the parametrization of the complicated energy surface of ferroelectric phase transitions in BaTiO and finds all three phase transitions to be of first order. Expand
The effect of lattice vibrations on substitutional alloy thermodynamics
A long-standing limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty in accounting for lattice vibrations. A survey of the theoretical and experimentalExpand
Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals
Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic effects due to largeExpand
Development of a bond-valence molecular-dynamics model for complex oxides
A simple ten-parameter interatomic potential model is described that is capable of accurately reproducing the static and dynamical properties of complex oxides. The accuracy of this model stems fromExpand
First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO 3
We carry out first-principles density-functional calculations of the antiferrodistortive (AFD) and ferroelectric (FE) soft-mode instabilities in tetragonal ${\mathrm{SrTiO}}_{3},$ with the structuralExpand
ShengBTE: A solver of the Boltzmann transport equation for phonons
Abstract ShengBTE is a software package for computing the lattice thermal conductivity of crystalline bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterativeExpand
Bulk and interfacial strain in Si/Ge heterostructures.
  • Peressi, Baroni
  • Materials Science, Medicine
  • Physical review. B, Condensed matter
  • 1994
It is suggested that the discrepancy between the findings and the experimental results could be due to atomic interdiffusion across the interface which would affect the composition of nominally pure Si (Ge) slabs, thus reducing the stress acting on the epilayer. Expand
Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations.
First-principles prediction of lattice thermal conductivity κ(L) of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in informationExpand