The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
Open accessAbstract
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such as the body-centered cubic (bcc) crystal structure when it appears as a high-temperature phase of many metals. A method for calculating temperature dependent phonon spectra self-consistently from first principles has been developed to address this issue. The method combines concepts from Born's interatomic self-consistent phonon approach with first principles calculations of accurate interatomic forces in a supercell. The method has been tested on the high-temperature bcc phase of Ti, Zr, and Hf, as representative examples, and is found to reproduce the observed high-temperature phonon frequencies with good accuracy.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,754
Dynamical Theory of Crystal Lattices
Born, M., Huang, K., & Lax, M. (1955) · American Journal of Physics · doi:10.1119/1.1934059 · Cited by 10,501
Phonons and related crystal properties from density-functional perturbation theory
Baroni, S., de Gironcoli, S., Dal Corso, A., & Giannozzi, P. (2001) · Reviews of Modern Physics · doi:10.1103/revmodphys.73.515 · Cited by 10,043
Encyclopedia of condensed matter physics
(2006) · Choice Reviews Online · doi:10.5860/choice.43-4384 · Cited by 291
New Theory of Lattice Dynamics at 0°K
Koehler, T. R. (1968) · Physical Review · doi:10.1103/physrev.165.942 · Cited by 79
Phonon instabilities in bcc Sc, Ti, La, and Hf
Persson, K. A., Ekman, M., & Ozoliņš, V. (2000) · Physical review. B, Condensed matter · doi:10.1103/physrevb.61.11221 · Cited by 59
Cited by
First-principles Phonon Calculations with Phonopy and Phono3py
Togo, A. (2023) · Journal of the Physical Society of Japan · doi:10.7566/jpsj.92.012001 · Cited by 1,865
Structure prediction drives materials discovery
Oganov, A. R., Pickard, C. J., Zhu, Q., & Needs, R. J. (2019) · Nature Reviews Materials · doi:10.1038/s41578-019-0101-8 · Cited by 717
Lattice dynamics of anharmonic solids from first principles
Hellman, O., Abrikosov, I. A., & Simak, S. I. (2011) · Physical Review B · doi:10.1103/physrevb.84.180301 · Cited by 708
Tadano, T., & Tsuneyuki, S. (2015) · Physical Review B · doi:10.1103/physrevb.92.054301 · Cited by 640
Cu–In Halide Perovskite Solar Absorbers
Zhao, X.-G., Yang, D., Sun, Y., Li, T., Zhang, L., Yu, L., & Zunger, A. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b02120 · Cited by 428
Metadata
- Authors
- Souvatzis, P., Eriksson, O., Katsnelson, M. I., & Rudin, S. P.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2008-03-05
- Volume
- 100
- Issue
- 9
- Pages
- 095901-095901
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2111585073
- Cited by
- 420
- References
- 8
- FWCI
- 28.45
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory. https://app.cochat.ai/papers/10.1103/physrevlett.100.095901
- The paper
- Souvatzis, P., Eriksson, O., Katsnelson, M. I., & Rudin, S. P. (2008). Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory. Physical Review Letters. https://doi.org/10.1103/physrevlett.100.095901
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
