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Scripta materialia, ISSN 1359-6462, 2015, Volume 108, pp. 1 - 5
.... 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... 
Thermal expansion | Thermal ellipsoid | First principles phonon calculation | AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | THERMAL-EXPANSION | DIAMOND | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | AB-INITIO | NANOSCIENCE & NANOTECHNOLOGY | ALUMINUM | METALS | Thermal properties | Freeware | Materials science | Source code | Mathematical analysis | Phonons
Journal Article
Journal of physics. Condensed matter, ISSN 1361-648X, 2016, Volume 28, Issue 30, pp. 303001 - 303027
Journal Article
physica status solidi (b), ISSN 0370-1972, 06/2015, Volume 252, Issue 6, pp. 1230 - 1234
...‐principles calculation. To determine band‐gap energy, Eg, without use of the reported crystal structure, we used the Heyd–Scuseria–Ernzerhof (HSE... 
Cu2SnSe3 | first‐principles calculation | Cu2SnS3 | band‐gap energy | Cu2GeS3 | Cu2SiS3 | PHYSICS, CONDENSED MATTER | band-gap energy | first-principles calculation | CRYSTAL-STRUCTURE | GROWTH | TOTAL-ENERGY CALCULATIONS
Journal Article
Acta materialia, ISSN 1359-6454, 2012, Volume 60, Issue 1, pp. 208 - 217
Journal Article
by Shan, R and Lv, Jin and Wu, H. S
International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, ISSN 1793-6578, 2018, Volume 32, Issue 27, p. 1850295
In this paper, the structural, electronic and magnetic properties of small Fe[Formula: see text]V[Formula: see text] (m+n [Formula: see text] 6) clusters have... 
PHYSICS, CONDENSED MATTER | MOMENT | STATES | PHYSICS, APPLIED | IRON CLUSTERS | VANADIUM CLUSTERS | FE ALLOYS | magnetism | AB-INITIO CALCULATIONS | V FILMS | PHYSICS, MATHEMATICAL | MULTILAYERS | SUPERLATTICES | electronic structure | Density functional theory | V-doped iron cluster | geometry | DENSITY-FUNCTIONAL THEORY | Analysis | Ferromagnetism | Magnetic properties
Journal Article
by Feng, J and Xiao, B and Zhou, R and Pan, W
Acta materialia, ISSN 1359-6454, 2013, Volume 61, Issue 19, pp. 7364 - 7383
Journal Article
Journal of alloys and compounds, ISSN 0925-8388, 04/2016, Volume 663, pp. 834 - 841
Using first-principles theory and further verified by the experimental results, we have studied the electronic structure, mechanical and thermal properties of... 
Pyrochlore | 78.40.Ha | First-principles calculation | Ceramics | Minimum thermal conductivity | 71.20.Ps | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | THERMAL-CONDUCTIVITY
Journal Article
International journal of hydrogen energy, ISSN 0360-3199, 07/2018, Volume 43, Issue 29, pp. 13632 - 13638
.... In this work, first-principles GGA + U calculation is performed to elucidate the hydriding and diffusion behaviors of an additional H atom (Hi) in “perfect” PuH2+x (0 ≤x≤ 1) matrixes... 
First-principles calculations | Pu hydrides | Hydriding and diffusion | Hydrogen | PACS numbers
Journal Article
Applied surface science, ISSN 0169-4332, 12/2015, Volume 357, pp. 1613 - 1618
Journal Article