DOI: 10.1016/j.scriptamat.2015.07.021. First principles phonon calculations in materials science

First principles phonon calculations in materials science

10.1016/j.scriptamat.2015.07.021

Crossref journal-article

Elsevier BV

Scripta Materialia (78)

Bibliography

Togo, A., & Tanaka, I. (2015). First principles phonon calculations in materials science. Scripta Materialia, 108, 1â5.

Authors 2

Atsushi Togo (first)
Isao Tanaka (additional)

References 45 Referenced 9,435

10.1209/0295-5075/32/9/005 / Europhys. Lett. by Kresse (1995)
10.1103/PhysRevLett.78.4063 / Phys. Rev. Lett. by Parlinski (1997)
10.1103/PhysRevB.43.7231 / Phys. Rev. B by Giannozzi (1991)
10.1103/PhysRevB.55.10355 / Phys. Rev. B by Gonze (1997)
A. Togo, Phonopy, http://phonopy.sourceforge.net/.
10.1103/PhysRevB.78.134106 / Phys. Rev. B by Togo (2008)
10.1103/PhysRevB.81.174301 / Phys. Rev. B by Togo (2010)
10.1103/PhysRevB.84.094302 / Phys. Rev. B by Chaput (2011)
10.1103/PhysRevB.91.094306 / Phys. Rev. B by Togo (2015)
10.1103/PhysRevB.87.184104 / Phys. Rev. B by Togo (2013)
10.1103/PhysRevB.86.214301 / Phys. Rev. B by Lane (2012)
10.1103/PhysRevB.77.184101 / Phys. Rev. B by Togo (2008)
10.1103/PhysRevLett.112.187602 / Phys. Rev. Lett. by Akamatsu (2014)
10.1103/PhysRevB.89.205203 / Phys. Rev. B by Skelton (2014)
10.1103/PhysRevB.83.214110 / Phys. Rev. B by Matsumoto (2011)
10.1016/j.actamat.2014.01.037 / Acta Mater. by Edalati (2014)
10.1103/PhysRevB.81.132302 / Phys. Rev. B by Tamada (2010)
10.1039/C4CE01637H / CrystEngComm by Deringer (2014)
10.1103/PhysRevB.90.134106 / Phys. Rev. B by Ikeda (2014)
10.1063/1.4906461 / J. Appl. Phys. by Katre (2015)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by Blöchl (1994)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew (1996)
{'key': '10.1016/j.scriptamat.2015.07.021_b0115', 'first-page': '222', 'volume': '193', 'author': 'Kresse', 'year': '1995', 'journal-title': 'Solids'} / Solids by Kresse (1995)
10.1016/0927-0256(96)00008-0 / Comput. Mater. Sci. by Kresse (1996)
10.1103/PhysRevB.59.1758 / Phys. Rev. B by Kresse (1999)
10.1103/PhysRevB.40.3616 / Phys. Rev. B by Methfessel (1989)
{'key': '10.1016/j.scriptamat.2015.07.021_b0135', 'series-title': 'Electrons and Phonons', 'author': 'Ziman', 'year': '2001'} / Electrons and Phonons by Ziman (2001)
{'key': '10.1016/j.scriptamat.2015.07.021_b0140', 'series-title': 'Physics of Phonons', 'author': 'Srivastava', 'year': '1990'} / Physics of Phonons by Srivastava (1990)
{'key': '10.1016/j.scriptamat.2015.07.021_b0145', 'series-title': 'Thermodynamics of Crystals', 'author': 'Wallace', 'year': '1998'} / Thermodynamics of Crystals by Wallace (1998)
{'key': '10.1016/j.scriptamat.2015.07.021_b0150', 'series-title': 'Introduction to Lattice Dynamics', 'author': 'Dove', 'year': '1993'} / Introduction to Lattice Dynamics by Dove (1993)
10.1103/PhysRevB.85.125104 / Phys. Rev. B by Körmann (2012)
10.1103/PhysRevLett.113.165503 / Phys. Rev. Lett. by Körmann (2014)
10.1103/PhysRevB.71.064301 / Phys. Rev. B by Kuwabara (2005)
{'key': '10.1016/j.scriptamat.2015.07.021_b0170', 'series-title': 'Dynamics of Perfect Crystals', 'author': 'Venkataraman', 'year': '1975'} / Dynamics of Perfect Crystals by Venkataraman (1975)
M.W. Chase, Jr., NIST-JANAF Thermochemical Tables, Journal of Physical and Chemical Reference Data Monographs, American Inst. of Physics, 1998.
10.1088/0959-5309/53/3/305 / Proc. Phys. Soc. by Wilson (1941)
10.1103/PhysRev.60.597 / Phys. Rev. by Nix (1941)
{'key': '10.1016/j.scriptamat.2015.07.021_b0190', 'first-page': '1941', 'volume': '1', 'author': 'Vinet', 'year': '1989', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Vinet (1989)
10.1103/PhysRevB.79.134106 / Phys. Rev. B by Grabowski (2009)
10.1103/PhysRevB.89.064302 / Phys. Rev. B by Errea (2014)
10.1103/PhysRevB.42.11276 / Phys. Rev. B by Wang (1990)
10.1103/PhysRevB.47.4863 / Phys. Rev. B by Lee (1993)
10.1103/PhysRevB.89.094109 / Phys. Rev. B by Sun (2014)
10.1103/PhysRevLett.110.265506 / Phys. Rev. Lett. by Chaput (2013)
A. Seko, A. Togo, H. Hayashi, K. Tsuda, L. Chaput, I. Tanaka, ArXiv e-prints: <arXiv:1506.06439>.

Dates

Type	When
Created	10 years ago (July 29, 2015, 5:25 p.m.)
Deposited	3 years, 6 months ago (Feb. 3, 2022, 8:43 p.m.)
Indexed	1 hour, 35 minutes ago (Aug. 29, 2025, 5:47 a.m.)
Issued	9 years, 9 months ago (Nov. 1, 2015)
Published	9 years, 9 months ago (Nov. 1, 2015)
Published Print	9 years, 9 months ago (Nov. 1, 2015)

Funders 0

None

BibTeX

@article{Togo_2015, title={First principles phonon calculations in materials science}, volume={108}, ISSN={1359-6462}, url={http://dx.doi.org/10.1016/j.scriptamat.2015.07.021}, DOI={10.1016/j.scriptamat.2015.07.021}, journal={Scripta Materialia}, publisher={Elsevier BV}, author={Togo, Atsushi and Tanaka, Isao}, year={2015}, month=nov, pages={1–5} }

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    {
      "key": "10.1016/j.scriptamat.2015.07.021_b0110",
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    {
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      "first-page": "3616",
      "DOI": "10.1103/PhysRevB.40.3616",
      "volume": "40",
      "author": "Methfessel",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.scriptamat.2015.07.021_b0135",
      "series-title": "Electrons and Phonons",
      "author": "Ziman",
      "year": "2001"
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      "author": "Wallace",
      "year": "1998"
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