FIRST_PRINCIPLES

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First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe_(5) example
《npj Computational Materials》2024年第1期281-288,共8页Hanqi Pi Shengnan Zhang Yang Xu Zhong Fang Hongming Weng Quansheng Wu 
supported by the National Key R&D Program of China(Grant No.2023YFA1607400,2022YFA1403800);the National Natural Science Foundation of China(Grant No.12274436,11925408,11921004,12174439);the Science Center of the National Natural Science Foundation of China(Grant No.12188101);H.W.acknowledge support from the Informatization Plan of the Chinese Academy of Sciences(CASWX2021SF-0102);the New Cornerstone Science Foundation through the XPLORER PRIZE.
The origin of resistivity peak and sign reversal of Hall resistivity in ZrTe_(5)has long been debated.Despite various theories proposed to explain these unique transport properties,there’s a lack of comprehensive fir...
关键词：transport NARROW RESISTIVITY 
Systematic determination of a material’s magnetic ground state from first principles
《npj Computational Materials》2024年第1期3036-3045,共10页Andres Tellez-Mora Xu He Eric Bousquet Ludger Wirtz Aldo H.Romero 
supported by the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences(BES),under Award DE SC0021375(implementation and computational studies);E.B.acknowledges the FNRS and the Excellence of Science program(EOS“ShapeME”,No.40007525)funded by the FWO and F.R.S.-FNRS(theory and algorithm development);the CECI supercomputer facilities funded by the F.R.S-FNRS(Grant No.2.5020.1);the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region(Grant No.1117545);X.H.acknowledges financial support from F.R.S.-FNRS through the PDR Grants PROMO-SPAN(T.0107.20)We acknowledge the computational resources awarded by XSEDE,a project supported by National Science Foundation grant number ACI-1053575;We also acknowledge the Super Computing System(Thorny Flat)at WVU,which is funded in part by the National Science Foundation(NSF)Major Research Instrumentation Program(MRI)Award#1726534,and West Virginia University;funded by the Luxembourg National Research Fund(FNR),Inter Mobility 2DOPMA,Grant Reference 15627293.
We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials,regardless of their dimensionality.Our methodology is founded on satisfying the stability ...
关键词：MAGNETIC STATE GROUND 
Spin-phonon decoherence in solid-state paramagnetic defects from first principles
《npj Computational Materials》2023年第1期1129-1136,共8页Sourav Mondal Alessandro Lunghi 
This project has received funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation programme(grant agreement No.[948493]);Computational resources were provided by the Trinity College Research IT and the Irish Centre for High-End Computing(ICHEC).
Paramagnetic defects in diamond and hexagonal boron nitride possess a combination of spin and optical properties that make them prototypical solid-state qubits.Despite the coherence of these spin qubits being critical...
关键词：PHONON RELAXATION state 
Electron–phonon physics from first principles using the EPW code
《npj Computational Materials》2023年第1期707-732,共26页Hyungjun Lee Samuel Poncé Kyle Bushick Samad Hajinazar Jon Lafuente-Bartolome Joshua Leveillee Chao Lian Jae-Mo Lihm Francesco Macheda Hitoshi Mori Hari Paudyal Weng Hong Sio Sabyasachi Tiwari Marios Zacharias Xiao Zhang Nicola Bonini Emmanouil Kioupakis Elena R.Margine Feliciano Giustino 
This research is supported by:the Computational Materials Sciences Program funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,under Award No.DE-SC0020129(project coordination,scale-up,polaron module,transport module,optics module,special displacement module);the National Science Foundation,Office of Advanced Cyberinfrastructure and Division of Materials Research under Grants Nos.2103991 and 2035518(superconductivity module,interoperability);the NSF Characteristic Science Applications for the Leadership Class Computing Facility program under Grant No.2139536(prepara-tion for LCCF);the Fond National de la Recherche Scientifique of Belgium(F.R.S.-FNRS)and the European Union’s Horizon 2020 research and innovation program under grant agreements No.881603-Graphene Core3(transport module);the NSF DMREF award 2119555(quasi-degenerate perturbation theory module);This research used resources of the National Energy Research Scientific Computing Center and the Argonne Leadership Computing Facility,which are DOE Office of Science User Facilities supported by the Office of Science of the U.S.Department of Energy,under Contracts No.DE-AC02-05CH11231 and DE-AC02-06CH11357,respectively;The authors acknowledge the Texas Advanced Computing Center(TACC)at The University of Texas at Austin for providing access to Frontera,Lonestar6,and Texascale Days,which have contributed to the research results reported within this paper(http://www.tacc.utexas.edu);the Extreme Science and Engineering Discovery Environment(XSEDE)218 which is supported by National Science Foundation grant number ACI-1548562;in particular Expanse at the San Diego Supercomputer Center through allocation TG-DMR180071.S.P;acknowl-edges computational resources provided by the PRACE award granting access to Discoverer in SofiaTech,Bulgaria(OptoSpin project id.2020225411);by the Consortium desÉquipements de Calcul Intensif(CÉCI),funded by the FRS-FNRS under Grant No.2.5020.11;the Walloon Region,as well as computational resources awarded on th
EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties.The code combines density functional perturbation theory and maximally localized Wannier func...
关键词：PHONON ELECTRON SOLIDS 
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models被引量：3
《npj Computational Materials》2022年第1期1468-1481,共14页Liwei Zhang Berk Onat Geneviève Dusson Adam McSloy G.Anand Reinhard J.Maurer Christoph Ortner James R.Kermode 
This work was financially supported by a Leverhulme Trust Research Project Grant (RPG-2017-191);the Engineering and Physical Science Research Council (EPSRC) under grant EP/R043612/1;the NOMAD Centre of Excellence (European Commission grant agreement ID 951786);the UKRI Future Leaders Fellowship programme (MR/S016023/1);We acknowledge computational resources provided by the Scientific Computing Research Technology Platform of the University of Warwick,the EPSRC-funded HPC Midlands+ consortium (EP/P020232/1,EP/T022108/1);on ARCHER2 via the UK Car-Parinello consortium (EP/P022065/1).
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments.The scheme goes beyond conventional tight ...
关键词：structure HAMILTONIAN ANALYTICAL 
Publisher Correction: Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies
《npj Computational Materials》2022年第1期716-716,共1页Dmitrii Nabok Stefan Blügel Christoph Friedrich 
The original version of the Article contained a typo in the third sentence of the fifth paragraph under Results,which incorrectly read ‘(diagonal + off-digonal elements) is taken into account’.The correct version re...
关键词：DIAGONAL principles ELECTRON 
Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr_(3) from first principles被引量：1
《npj Computational Materials》2021年第1期555-563,共9页Yuhang Liang Xiangyuan Cui Feng Li Catherine Stampfl Simon P.Ringer Rongkun Zheng 
This research was undertaken with the assistance and resources from the National Computational Infrastructure(NCI Australia),an NCRIS enabled capability supported by the Australian Government.We acknowledge the support provided by the Sydney Informatics Hub at the University of Sydney in accessing these resources.This work is partially supported by the Australian Research Council(DE180100167).
All-inorganic lead-free CsSnBr_(3)is attractive for applications in solar cells due to its nontoxicity and stability,but the device performance to date has been poor.Besides the intrinsic properties,impurities induced...
关键词：stability PEROVSKITE HALIDE 
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies
《npj Computational Materials》2021年第1期1619-1632,共14页Dmitrii Nabok Stefan Blügel Christoph Friedrich 
We thank Ewa Młyńczak,Irene Aguilera,Mathias C.T.D.Müller,and Jaime Sánchez-Barriga for fruitful discussions.This work was supported by the European Centre of Excellence MaX“Materials design at the Exascale”(grant no.824143)funded by the EU.We gratefully acknowledge the computing time granted through JARA-HPC on the supercomputer JURECA at Forschungszentrum Jülich.
This work combines two powerful self-energy techniques:the well-known GW method and a self-energy recently developed by us that describes renormalization effects caused by the scattering of electrons with magnons and ...
关键词：materials theory INFINITELY 
How dopants limit the ultrahigh thermal conductivity of boron arsenide:a first principles study被引量：2
《npj Computational Materials》2021年第1期491-497,共7页Mauro Fava Nakib Haider Protik Chunhua Li Navaneetha Krishnan Ravichandran Jesús Carrete Ambroise van Roekeghem Georg K.H.Madsen Natalio Mingo David Broido 
This work was supported in part by the Office of Naval Research under MURI grant no.N00014-16-1-2436;the Agence Nationale de la Recherche through project ANR-17-CE08-0044-01;G.K.H.M.acknowledges funding from the Austrian Science Funds(FWF)under project CODIS(Grant no.FWF-I-3576-N36);We thank Nebil Katcho for providing us with the first version of the code used to compute the phonon-defect scattering rates.D.B.thanks Dr.John Lyons of the Naval Research Laboratory for helpful discussions.
The promise enabled by boron arsenide’s(BAs)high thermal conductivity(κ)in power electronics cannot be assessed without taking into account the reduction incurred when doping the material.Using first principles calc...
关键词：principles BORON SCATTER 
Electrosorption at metal surfaces from first principles
《npj Computational Materials》2020年第1期517-526,共10页Nicolas G.Hörmann Nicola Marzari Karsten Reuter 
We acknowledge partial financial support from the Swiss National Science Foundation(SNSF)through the NCCR MARVEL,the EU through the MAX CoE for einfrastructure and the Marie Sklodowska-Curie grant agreement No 754462,as well as the German Research Foundation(DFG)CoE e-conversion EXC 2089/1.
Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry.Here,we use its sensitive dependence on the electric double layer to assess the performa...
关键词：SORPTION PRINCIPLES CANONICAL 
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