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 evaluating phonon life time and thermal conductivity determined by Grüneisen parameter and phase space size of three-phonon scattering
《Frontiers of physics》2025年第1期83-91,共9页Yi Wang Shenshen Yan Xi Wu Jie Ren 
support from the National Natural Science Foundation of China(Nos.11935010);the Natural Science Foundation of Shanghai(No.23ZR1481200);the Program of Shanghai Academic Research Leader(No.23XD1423800);the National Key R&D Program of China(Grant No.2022YFA1404400);the Opening Project of Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology.
Efficiently and fast seeking specific lattices with targeted phonon thermal conductivityκ_(L)plays an important role in the thermal design and thermal management of materials.How to efficiently and accurately evaluat...
关键词：many-body theory thermal conductivity anharmonic properties three-phonon scattering first-principles calculation highthroughput calculations 
Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties
《Energy & Environmental Materials》2024年第6期388-398,共11页Yue Wang Yinchang Zhao Jun Ni Zhenhong Dai 
supported by the Natural Science Foundation of Shandong Province for Major Basic Research under Grant No.ZR2023ZD09;the National Natural Science Foundation of China under Grant Nos.12174327,11974302,and 92270104.
We employ advanced first principles methodology,merging self-consistent phonon theory and the Boltzmann transport equation,to comprehensively explore the thermal transport and thermoelectric properties of KCdAs.Notabl...
关键词：anharmonic lattice dynamics electron transport characteristics first principles calculation lattice thermal transport OCTAHEDRON thermoelectric properties 
H_(3)Se in the Imˉ3m Phase:High-Pressure Superconductor with T_(c) Reaching 200K at 64GPa Mediated by Anharmonic Phonons
《Chinese Physics Letters》2024年第12期159-165,共7页Yao Ma Mingqi Li Wenjia Shi Vei Wang Pugeng Hou Mi Pang 
Natural Science Foundation Project(Grant No.20230101280JC)of Jilin Provincial Department of Science and Technology.
Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure,rekindling hopes for finding room...
关键词：HARMONIC critical SUPERCONDUCTOR 
Suppression of intervalley scattering and enhanced phonon anharmonic interactions in 2D Bi_(2)TeSe_(2):Crystal-field symmetry and band convergence
《Journal of Materiomics》2024年第2期386-395,共10页Lei Peng Ao Wu Yujie Xia Haotian Zhang Yuting Yang Hezhu Shao Ying Chen Juan Zhang Le Shu Heyuan Zhu Yuxiang Zheng Hao Zhang 
supported by the National Natural Science Foundation of China(62275053,61775042,11674062,11374063);Shanghai Municipal Natural Science Foundation under Grant Nos.19ZR1402900 and the Fudan University-CIOMP Joint Fund(FC2017-003).
The electron-phonon(el-ph)and phonon-phonon interactions play a key role in determining electronic and thermal transport properties,respectively,in promising two-dimensional(2D)semiconductor de-vices.In this study,we ...
关键词：El-ph interactions Crystal field splitting Spin-orbit coupling Intervalley scattering Renormalized phonon scattering 
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 
Ab initio potential energy surface and anharmonic vibration spectrum of NF_(3)^(+)
《Chinese Physics B》2024年第1期327-333,共7页陈艳南 徐建刚 范江鹏 马双雄 郭甜 张云光 
Project supported by the National Natural Science Foundation of China (Grant Nos.52002318 and 22103061)。
Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction...
关键词：ab initio methods potential energy surfaces vibration frequencies coupled resonance infrared 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 
Pressure effects on the electrical transport and anharmonic lattice dynamics of r-GeTe:A first-principles study被引量：1
《Journal of Materiomics》2021年第6期1190-1197,共8页Juan Cui Shasha Li Chengliang Xia Yue Chen Jiaqing He 
supported by the Research Grants Council of Hong Kong(17201019);the National Natural Science Foundation of China(11934007,11874194and 11874313);the Guangdong Provincial Key Laboratory of Energy Materials for Electric Power(NO.2018B030322001);the Science and Technology Innovation Committee Foundation of Shenzhen(KQTD2016022619565991);the Zhejiang Provincial Natural Science Foundation(LR19A040001);SL acknowledges the support from the startup fund of Nanjing University of Posts and Telecommunications(NY220096).
Various strategies for thermoelectric material optimization have been widely studied and used for promoting electrical transport and suppressing thermal transport.As a nontraditional method,pressure has shown great po...
关键词：GETE Pressure effect Electronic structure Transport properties 
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