Energy band theory and the lattice dynamics of rare gas crystals

Worth, J. P.; Trickey, S. B.

doi:10.1007/bf00114334

Cited by 6 publications

(2 citation statements)

References 24 publications

(15 reference statements)

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“…Efficient evaluation of phonon spectra can be obtained from density functional calculations using density functional perturbation theory, the method of microscopic lattice dynamics, − or direct fitting of a density of states equation . More recently compressive sensing lattice dynamics (CSLD) techniques have been developed which exploit the sparsity of the dynamical matrix to accelerate calculations. , Here, we follow the conceptually simple direct displacements of the atoms in which the dynamical matrix is obtained through finite differences.…”

Section: Introductionmentioning

confidence: 99%

Reliable Lattice Dynamics from an Efficient Density Functional Approximation

2022

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First-principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel materials with distinct properties demands that first-principles predictions are accurate, transferable, efficient, and reliable for a wide variety of materials. In this work, we demonstrate that the recently constructed r2SCAN density functional approximation meets this need for general systems by demonstrating phonon dispersions for typical systems with distinct chemical characteristics. The approximation’s performance opens a door for phonon-mediated materials discovery from first-principles calculations.

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Section: Introductionmentioning

confidence: 99%

Reliable Lattice Dynamics from an Efficient Density Functional Approximation

2022

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“…This is not to say that these experiments are not equally significant but they all involve additional analysis involving states other than just the ground state. As an example, see Mahan (1980) for x-ray transitions and Papaconstantopoulos et a1 (1976) and Worth and Trickey (1980) for electron-phonon interactions.…”

Section: Selected Applicationsmentioning

confidence: 99%

Self-consistent energy band calculations

Koelling

1981

Rep. Prog. Phys.

110

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The use of self-consistent band calculations to understand the electronic structure of solids is reviewed. The formal basis for the approach is first examined to emphasise that not all band calculations are applications of the same theory. Similarly the critical points, both fundamental and mundane, of the self-consistency process are examined. Again, the central theme is the idea that perhaps some aspects of the self-consistent calculatjoii are not completely established. On the other hand, band structure technique, while still developing, has been rather well explored. Thus we can examine it from the general point of view of seeing what the various techniques imply about the nature of the band structure problem. Finally, some applications of self-consistent band structure calculations are examined.

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