BANDS

作品数：422被引量：287H指数：7
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相关机构：西安建筑科技大学西北有色金属研究院南京师范大学绵阳南山中学更多>>
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Hidden magnetism and split off flat bands in the insulator metal transition in VO_(2)
《npj Computational Materials》2024年第1期949-956,共8页Xiuwen Zhang Jia-Xin Xiong Alex Zunger 
The work on structural symmetry breaking and polymorphous spin special quasirandom structure calculations was supported by the U.S.National Science Foundation DMREF programthrough Grant No.DMREF-1921949;This work used resources of Stampede2 system at Texas Advanced Computing Center through allocation PHY180030 from the Advanced Cyberinfrastructure Coordination Ecosystem:Services&Support(ACCESS)program,which is supported by National Science Foundation grants#2138259,#2138286,#2138307,#2137603,and#2138296;The nudged elastic band simulation of the insulator-metal transition trajectory in this work were supported by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,Materials Sciences and Engineering Division under Award#DE-SC0010467;This work also used resources from the National Energy Research Scientific Computing Center,which was supported by the Office of Science of the U.S.Department of Energy.
Transition metal d-electron oxides with an odd number of electrons per unit cell are expected to form metals with partially occupied energy bands,but exhibit in fact a range of behaviors,being either insulators,or met...
关键词：BANDS INSULATOR instead 
Moiré potential renormalization and ultra-flat bands induced by quasiparticle-plasmon coupling
《npj Computational Materials》2023年第1期2279-2285,共7页Linghan Zhu Haonan Wang Li Yang 
We acknowledge valuable discussions with Yufeng Liang,Shiyuan Gao,and Xiaobo Lu.L.Z.and L.Y.are supported by the National Science Foundation(NSF)grant No.DMR-2124934;H.W.is supported by the Air Force Office of Scientific Research(AFOSR)grant No.FA9550-20-1-0255;This work uses the Extreme Science and Engineering Discovery Environment(XSEDE),which is supported by National Science Foundation(NSF)grant No.ACI-1548562.The authors acknowledge the Texas Advanced Computing Center(TACC)at The University of Texas at Austin for providing HPC resources.
Moirépotential profile can form flat electronic bands and manifest correlated states of electrons,where carrier doping is essential for observing those correlations.In this work,we uncover a hidden but remarkable man...
关键词：BANDS DOPING POTENTIAL 
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians被引量：2
《npj Computational Materials》2023年第1期215-228,共14页Junfeng Qiao Giovanni Pizzi Nicola Marzari 
We acknowledge financial support from the NCCR MARVEL(a National Centre of Competence in Research,funded by the Swiss National Science Foundation,grant No.205602);the Swiss National Science Foundation(SNSF)Project Funding(grant 200021E_206190“FISH4DIET”);The work is also supported by a pilot access grant from the Swiss National Supercomputing Centre(CSCS)on the Swiss share of the LUMI system under project ID“PILOT MC EPFL-NM 01”,a CHRONOS grant from the CSCS on the Swiss share of the LUMI system under project ID“REGULAR MC EPFL-NM 02”,and a grant from the CSCS under project ID s0178.
Maximally-localized Wannier functions(MLWFs)are broadly used to characterize the electronic structure of materials.Generally,one can construct MLWFs describing isolated bands(e.g.valence bands of insulators)or entangl...
关键词：BANDS HAMILTONIAN ELECTRONIC 
Deep learning approach to genome of two-dimensional materials with flat electronic bands被引量：2
《npj Computational Materials》2023年第1期1316-1324,共9页A.Bhattacharya I.Timokhin R.Chatterjee Q.Yang A.Mishchenko 
This research was supported by the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(Grant Agreement No.865590);the Royal Society International Exchanges 2019 Cost Share Program(IEC\R2\192001);A.B.acknowledges the Commonwealth Scholarship Commission in the UK for financial assistance.Q.Y.acknowledges the funding from Leverhulme Early Career Fellowship ECF-2019-612;Dame Kathleen Ollerenshaw Fellowship from the University of Manchester,and Royal Society University Research Fellowship URF\R1\221096.
Electron-electron correlations play central role in condensed matter physics,governing phenomena from superconductivity to magnetism and numerous technological applications.Two-dimensional(2D)materials with flat elect...
关键词：Deep ELECTRONIC APPROACH 
Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics
《npj Computational Materials》2023年第1期1120-1128,共9页Pu Ai Fengjun Yan Wen Dong Shi Liu Junlei Zhao Kan-Hao Xue Syed Ul Hasnain Bakhtiar Yilong Liu Qi Ma Ling Miao Mengyuan Hua Guangzu Zhang Shenglin Jiang Wei Luo Qiuyun Fu 
W.D.acknowledges the National Key Research and Development Plan(2021YFA1202100);the Nature Science Foundation of Hubei province(20223564/2022CFB595)and China(52202134);2021 Independent Innovation Fund-New Teacher Research Starting Fund of Huazhong University of Science and Technology(5003182109);the Innovation Fund of WNLO,2022 Shenzhen Central Leading Local Science and Technology Development Special Funding Program Virtual University Park Laboratory Project;Q.F.acknowledges the Natural Science Founda-tion of China(61971459);Shenzhen Technology Plan(JCYJ20190809095009521).
The scale-free ferroelectric polarization of fluorite MO_(2)(M=Hf,Zr)due to flat polar phonon bands are promising for nonvolatile memories.Defects are also widely introduced to improve the emergent ferroelectricity.Ho...
关键词：BANDS PHONON ferroelectric 
Automated mixing of maximally localized Wannier functions into target manifolds
《npj Computational Materials》2023年第1期229-237,共9页Junfeng Qiao Giovanni Pizzi Nicola Marzari 
We acknowledge financial support from the NCCR MARVEL(a National Centre of Competence in Research,funded by the Swiss National Science Foundation,grant No.205602);the Swiss National Science Foundation(SNSF)Project Funding(grant 200021E_206190“FISH4DIET”);The work is also supported by a pilot access grant from the Swiss National Supercomputing Centre(CSCS)on the Swiss share of the LUMI system under project ID“PILOT MC EPFL-NM 01”,a CHRONOS grant from the CSCS on the Swiss share of the LUMI system under project ID“REGULAR MC EPFL-NM 02”,and a grant from the CSCS under project ID s0178.
Maximally localized Wannier functions(MLWFs)are widely used in electronic-structure calculations.We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-li...
关键词：MAXIMAL BANDS occupied 
Alternating twisted multilayer graphene:generic partition rules,double flat bands,and orbital magnetoelectric effect
《npj Computational Materials》2022年第1期1037-1044,共8页Bo Xie Ran Peng Shihao Zhang Jianpeng Liu 
This work is supported by the National Key R&D program of China(grant no.2020YFA0309601);the National Science Foundation of China(grant no.12174257);the start-up grant of ShanghaiTech University.
Recently the alternating twisted trilayer graphene is discovered to exhibit unconventional superconductivity,which motivates us to study the electronic structures and possible correlation effects for this class of alt...
关键词：TWISTED BANDS ORBITAL 
Optimal band structure for thermoelectrics with realistic scattering and bands被引量：2
《npj Computational Materials》2021年第1期388-396,共9页Junsoo Park Yi Xia Vidvuds Ozoliņš Anubhav Jain 
This work was led by funding from U.S.Department of Energy,Office of Basic Energy Sciences,Early Career Research Program,which supported J.P.and A.J.Lawrence Berkeley National Laboratory is funded by the Department of Energy under award DE-AC02-05CH11231;V.O.acknowledges financial support from the National Science Foundation Grant DMR-1611507.This work used resources of the National Energy Research Scientific Computing Center,a Depatment of Energy Office of Science User Facility supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231;J.P.thanks Younghak Kwon of UCLA Mathematics for helpful discussions.
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community.Prior models have been limited to simplified bands and/or scattering models.In this st...
关键词：BANDS PARABOLIC apply 
Online search tool for graphical patterns in electronic band structures被引量：1
《npj Computational Materials》2018年第1期272-279,共8页Stanislav S.Borysov Bart Olsthoorn M.Berk Gedik R.Matthias Geilhufe Alexander V.Balatsky 
We are grateful for the support from the Villum Foundation,Swedish Research Council Grant no.638-2013-9243;the Knut and Alice Wallenberg Foundation and the European Research Council under the European Union’s Seventh Framework Program(FP/2207-2013)/ERC Grant agreement no.DM-321031.
Many functional materials can be characterized by a specific pattern in their electronic band structure,for example,Dirac materials,characterized by a linear crossing of bands;topological insulators,characterized by a...
关键词：GRAPHICAL ELECTRONIC BANDS 
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