First principles phonon calculations in materials science

Abstract

Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used. Here we demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science.

Keywords

PhononMaterials scienceThermalCondensed matter physicsStatistical physicsEngineering physicsPhysicsThermodynamics

Affiliated Institutions

Related Publications

Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Na</mml:mi><mml:mi>R</mml:mi><mml:msub><mml:mrow><mml:mi>TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Family

Hirofumi Akamatsu , Koji Fujita , Toshihiro Kuge +10 more

Rotations of oxygen octahedra are ubiquitous, but they cannot break inversion symmetry in simple perovskites. However, in a layered oxide structure, this is possible, as we demo...

2014 Physical Review Letters 76 citations

First-principles phonon calculations of thermal expansion in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>SiC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>AlC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>GeC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Atsushi Togo , Laurent Chaput , Isao Tanaka +1 more

Thermal properties of ternary carbides with composition Ti3SiC2, Ti3AlC2, and Ti3GeC2 were studied using the first-principles phonon calculations. The thermal expansions, the he...

2010 Physical Review B 526 citations

First-principles calculations of the ferroelastic transition between rutile-type and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CaCl</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>-type<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>at high pressures

Atsushi Togo , Fumiyasu Oba , Isao Tanaka

The tetragonal to orthorhombic ferroelastic phase transition between rutile- and CaCl2-type SiO2 at high pressures is studied using first-principles calculations and the Landau ...

2008 Physical Review B 5250 citations

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles

Jonathan M. Skelton , Stephen C. Parker , Atsushi Togo +2 more

The lead chalcogenides represent an important family of functional materials,\nin particular due to the benchmark high-temperature thermoelectric performance\nof PbTe. A number ...

2014 Physical Review B 257 citations

<i>Ab initio</i>lattice dynamics and phase transformations of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Zr</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Akihide Kuwabara , Tetsuya Tohei , Tomoyuki Yamamoto +1 more

Zirconia, $\mathrm{Zr}{\mathrm{O}}_{2}$, is one of the most important ceramic materials in modern technology. Its versatility is closely related to phase transformations. Althou...

2005 Physical Review B 119 citations

Publication Info

Year: 2015
Type: article
Volume: 108
Pages: 1-5
Citations: 10342
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

First principles phonon calculations in materials science

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

10342

OpenAlex

Cite This

APA Style

                            
                                    Atsushi Togo, 
                                
                                    Isao Tanaka
                                
                            (2015). 
                            First principles phonon calculations in materials science. 
                            Scripta Materialia
                            , 108
                            
                            , 1-5.
                            https://doi.org/10.1016/j.scriptamat.2015.07.021

Identifiers

DOI: 10.1016/j.scriptamat.2015.07.021