ANHARMONIC

作品数：46被引量：21H指数：3
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相关领域：理学更多>>
相关作者：何荣幸姚丽更多>>
相关机构：西南大学台湾交通大学大连海事大学更多>>
相关期刊：《Journal of Modern Physics》《Acta Mechanica Sinica》《Science China(Physics,Mechanics & Astronomy)》《Science China Chemistry》更多>>
相关基金：国家自然科学基金王宽诚敎育基金中国博士后科学基金山东省自然科学基金更多>>
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Fast prediction of anharmonic vibrational spectra for complex organic molecules
《npj Computational Materials》2024年第1期694-702,共9页Mattia Miotto Lorenzo Monacelli 
L.M.acknowledges the European Union under the program H2020 for the MSCA individual fellowship,grant number 101018714。
Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable challenge.In this study,we propose an innovative approach for simulating vibrational spectra and attribu...
关键词：VIBRATIONAL HARMONIC SPECTRA 
Author Correction: Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
《npj Computational Materials》2023年第1期638-638,共1页Marios Zacharias George Volonakis Feliciano Giustino Jacky Even 
Correction to:npj Computational Materials https://doi.org/10.1038/s41524-023-01089-2,published online 24 August 2023 In this article the sentence“Average B-X-B bond angle plotted as a function of the p”was inadverte...
关键词：SINCE harmonic WEAKLY 
Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
《npj Computational Materials》2023年第1期744-756,共13页Marios Zacharias George Volonakis Feliciano Giustino Jacky Even 
M.Z.acknowledges funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No.899546;This research was also funded by the European Union(project ULTRA-2DPK/HORIZON-MSCA-2022-PF-01/Grant Agreement No.101106654);Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the European Commission.Neither the European Union nor the granting authority can be held responsible for them.J.E.acknowledges financial support from the Institut Universitaire de France.F.G.was supported by the National Science Foundation under CSSI Grant No.2103991 and DMREF Grant No.2119555;The work at institute FOTON and ISCR was supported by the European Union’s Horizon 2020 research and innovation program under grant agreement 861985(PeroCUBE)and grant agreement 899141(PoLLoC);G.V.acknowledges support from the Agence Nationale pour la Recherche through the CPJ program.We acknowledge that the results of this research have been achieved using the DECI resource Prometheus at CYFRONET in Poland[https://www.cyfronet.pl/]with support from the PRACE aisbl and HPC resources from the Texas Advanced Computing Center(TACC)at The University of Texas at Austin[http://www.tacc.utexas.edu].
Anharmonicity and local disorder(polymorphism)are ubiquitous in perovskite physics,inducing various phenomena observed in scattering and spectroscopy experiments.Several of these phenomena still lack interpretation fr...
关键词：PEROVSKITE PHONON HARMONIC 
Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations
《npj Computational Materials》2023年第1期757-766,共10页Kwangrae Kim Woohyun Hwang Seung-Hyun Victor Oh Aloysius Soon 
We gratefully acknowledge support by grant from National Research Foundation of Korea under the Material Convergence Innovation Technology Development Program(2020M3D1A2102913);Computational resources have been kindly provided by the KISTI Supercomputing Center(KSC-2022-CRE-0038);the Australian National Computational Infrastructure(NCI)。
Group I niobates(KNbO_(3) and NaNbO_(3))are promising lead-free alternatives for high-performance energy storage applications.Despite their potential,their complex phase transitions arising from temperature-dependent ...
关键词：harmonic PHONON DIELECTRIC 
Body-centered-cubic structure and weak anharmonic phonon scattering in tungsten
《npj Computational Materials》2019年第1期271-276,共6页Yani Chen Jinlong Ma Shihao Wen Wu Li 
We acknowledge support from the Natural Science Foundation of China(NSFC)under Grants No.11704258 and No.11574198;the Shenzhen Science,Technology and Innovation Commission under Grant No.JCYJ20170412105922384;Y.C.also acknowledges the support from the China Postdoctoral Science Foundation under Grant No.2017M622745;J.M.also acknowledges support from NSFC under Grant No.11804229.
It was recently found that the anharmonic phonon–phonon scattering in tungsten is extremely weak at high frequencies,leading to a predominance of electron-phonon scattering and consequently anomalous phonon transport...
关键词：PHONON CUBIC HARMONIC 
An efficient and accurate framework for calculating lattice thermal conductivity of solids:AFLOW-AAPL Automatic Anharmonic Phonon Library被引量：6
《npj Computational Materials》2017年第1期79-88,共10页Jose J.Plata Pinku Nath Demet Usanmaz Jesus Carrete Cormac Toher Maarten de Jong Mark Asta Marco Fornari Marco Buongiorno Nardelli Stefano Curtarolo 
support by the DOE(DE-AC02-05CH11231),specifically the Basic Energy Sciences program under Grant#EDCBEE;partial support by DOD-ONR(N00014-13-1-0635,N00014-11-1-0136,and N00014-15-1-2863);the Alexander von Humboldt Foundation for financial support(Fritz-Haber-Institut der Max-Planck-Gesellschaft,14195 Berlin-Dahlem,Germany).
One of the most accurate approaches for calculating lattice thermal conductivity,κ_(l),is solving the Boltzmann transport equation starting from third-order anharmonic force constants.In addition to the underlying ap...
关键词：properties. HARMONIC CALCULATING 
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