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First-principles phonon calculations with phonopy and phono3py
Description/Abstract:
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be better predicted using first-principles phonon ...
Keyword:
Phonon calculation
Resource Type:
Article
Author:
Atsushi Togo
Date Uploaded:
01/02/2023
Date Modified:
19/03/2024
LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations
Description/Abstract:
Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic x-ray scattering (IXS) at 300 K and calculat...
Keyword:
IXS measurment
and
Phonon calculation
Resource Type:
Article
Author:
Atsushi Togo
,
Hiroyuki Hayashi
,
Terumasa Tadano
,
Satoshi Tsutsui
, and
Isao Tanaka
Date Uploaded:
01/02/2023
Date Modified:
05/05/2024
Ab-initio phonon calculation for CsAuF4 / Immm (71) / materials id 572767
Description/Abstract:
Ab-initio phonon calculation for CsAuF4 / Immm (71) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CsAuF4
,
Immm (71)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for HoIO / P4/nmm (129) / materials id 753173
Description/Abstract:
Ab-initio phonon calculation for HoIO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
HoIO
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Be4TeO7 / F-43m (216) / materials id 27608
Description/Abstract:
Ab-initio phonon calculation for Be4TeO7 / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Be4TeO7
,
F-43m (216)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for GaCuI4 / I-4 (82) / materials id 29403
Description/Abstract:
Ab-initio phonon calculation for GaCuI4 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
GaCuI4
,
I-4 (82)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cs2HgI4 / P2_1 (4) / materials id 567594
Description/Abstract:
Ab-initio phonon calculation for Cs2HgI4 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cs2HgI4
,
P2_1 (4)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for SbO2 / Pnna (52) / materials id 560098
Description/Abstract:
Ab-initio phonon calculation for SbO2 / Pnna (52) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pnna (52)
, and
SbO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 570410
Description/Abstract:
Ab-initio phonon calculation for CdI2 / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
CdI2
,
P3m1 (156)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for AlHg2SbCl4 / Pbcn (60) / materials id 568001
Description/Abstract:
Ab-initio phonon calculation for AlHg2SbCl4 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
AlHg2SbCl4
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cd4GeSe6 / Cc (9) / materials id 18163
Description/Abstract:
Ab-initio phonon calculation for Cd4GeSe6 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Cc (9)
,
Cd4GeSe6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for XeF3 / P2_1/c (14) / materials id 561153
Description/Abstract:
Ab-initio phonon calculation for XeF3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2_1/c (14)
,
Phonon
, and
XeF3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Yb11GaSb9 / Iba2 (45) / materials id 569811
Description/Abstract:
Ab-initio phonon calculation for Yb11GaSb9 / Iba2 (45) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Iba2 (45)
,
Phonon
, and
Yb11GaSb9
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Li2ZnCl4 / Fd-3m (227) / materials id 22961
Description/Abstract:
Ab-initio phonon calculation for Li2ZnCl4 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fd-3m (227)
,
Li2ZnCl4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Dy(HO)3 / P6_3/m (176) / materials id 24074
Description/Abstract:
Ab-initio phonon calculation for Dy(HO)3 / P6_3/m (176) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Dy(HO)3
,
P6_3/m (176)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ba3Lu2Zn5O11 / F-43m (216) / materials id 554066
Description/Abstract:
Ab-initio phonon calculation for Ba3Lu2Zn5O11 / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Ba3Lu2Zn5O11
,
F-43m (216)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for KY2CuS4 / Cmcm (63) / materials id 11602
Description/Abstract:
Ab-initio phonon calculation for KY2CuS4 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Cmcm (63)
,
KY2CuS4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for KAuO2 / Pmmm (47) / materials id 27418
Description/Abstract:
Ab-initio phonon calculation for KAuO2 / Pmmm (47) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
KAuO2
,
Phonon
, and
Pmmm (47)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for CsBi3Se5 / Pnma (62) / materials id 567928
Description/Abstract:
Ab-initio phonon calculation for CsBi3Se5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CsBi3Se5
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ba2CuIO2 / P2_1/m (11) / materials id 561179
Description/Abstract:
Ab-initio phonon calculation for Ba2CuIO2 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ba2CuIO2
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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Type of work
Dataset
10,137
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3
Collection
MDR phonon calculation database
10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
Keyword
Phonon
10,137
P2_1/c (14)
1,072
Pnma (62)
839
C2/c (15)
599
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3
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NIMS
10,137
IOP Publishing
1
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1
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1
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Dataset
10,137
Article
3
Visibility
open
10,140
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,140
Data origin
simulation
10,034
simulations
103
Author
Atsushi Togo
[remove]
10,140
Isao Tanaka
2
Terumasa Tadano
2
Hiroyuki Hayashi
1
Laurent Chaput
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Funder
MEXT
10,034
Software
VASP
10,137
phonopy
10,137
spglib
10,137
phono3py
103
Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
1