Zobrazeno 1 - 10
of 329
pro vyhledávání: '"Jeffrey B, Neaton"'
Publikováno v:
ACS Omega, Vol 9, Iss 38, Pp 40269-40282 (2024)
Externí odkaz:
https://doaj.org/article/dcf0d0a83a9f40ad8f2f9ef0252bcd36
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-10 (2024)
Abstract Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate predictio
Externí odkaz:
https://doaj.org/article/7c78fb0d913448479156bc711fb2fd25
Autor:
Panagiota Perlepe, Itziar Oyarzabal, Laura Voigt, Mariusz Kubus, Daniel N. Woodruff, Sebastian E. Reyes-Lillo, Michael L. Aubrey, Philippe Négrier, Mathieu Rouzières, Fabrice Wilhelm, Andrei Rogalev, Jeffrey B. Neaton, Jeffrey R. Long, Corine Mathonière, Baptiste Vignolle, Kasper S. Pedersen, Rodolphe Clérac
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
Achieving high conductivity in metal-organic solids can be challenging, due to the difficulty of obtaining a good overlap between the d-orbitals of the metal and the π-orbitals of the organic molecule. Here, the authors present two coordination soli
Externí odkaz:
https://doaj.org/article/6e004d8a1cbd4077b0d3faaee54106b0
Autor:
Shufeng Kong, Francesco Ricci, Dan Guevarra, Jeffrey B. Neaton, Carla P. Gomes, John M. Gregoire
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
Electrons and phonons give rise to important properties of materials. The machine learning framework Mat2Spec vastly accelerates their computational characterization, enabling discovery of materials for thermoelectrics and solar energy technologies.
Externí odkaz:
https://doaj.org/article/43738d28e2aa4cb8a84eb39c39e3d7fe
Autor:
Katherine A. Cochrane, Jun-Ho Lee, Christoph Kastl, Jonah B. Haber, Tianyi Zhang, Azimkhan Kozhakhmetov, Joshua A. Robinson, Mauricio Terrones, Jascha Repp, Jeffrey B. Neaton, Alexander Weber-Bargioni, Bruno Schuler
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
Spin-polarized defects in 2D materials are attracting attention for future quantum technology applications, but their controlled fabrication is still challenging. Here, the authors report the creation and characterization of effective spin 1/2 defect
Externí odkaz:
https://doaj.org/article/f36f531a331f4a07bb193220dba38570
Autor:
Ryan A. Murphy, Lucy E. Darago, Michael E. Ziebel, Elizabeth A. Peterson, Edmond W. Zaia, Michael W. Mara, Daniel Lussier, Ever O. Velasquez, David K. Shuh, Jeffrey J. Urban, Jeffrey B. Neaton, Jeffrey R. Long
Publikováno v:
ACS Central Science, Vol 7, Iss 8, Pp 1317-1326 (2021)
Externí odkaz:
https://doaj.org/article/8656573375214a4fab2626193a26c9f8
Publikováno v:
PRX Energy, Vol 2, Iss 2, p 023005 (2023)
Diamine-appended metal-organic frameworks are ultraporous materials exhibiting selective and cooperative CO_{2} adsorption mechanisms, leading to chemically tunable step-shaped isotherms and isobars that enable a large fraction of their full CO_{2} c
Externí odkaz:
https://doaj.org/article/57748988122046f1b29c72c954e441c0
Autor:
Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee, Elsebeth Schröder, Jeffrey B. Neaton, Per Hyldgaard
Publikováno v:
Physical Review X, Vol 12, Iss 4, p 041003 (2022)
We introduce a new, general-purpose, range-separated hybrid van der Waals density functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al. J. Phys. Condens. Matter 32, 393001 (2020)JCOMEL0953-898410.1088/1361-648X/ab825
Externí odkaz:
https://doaj.org/article/0105a0a476ff4f15ac130ee7ac43c486
Autor:
Sara Barja, Sivan Refaely-Abramson, Bruno Schuler, Diana Y. Qiu, Artem Pulkin, Sebastian Wickenburg, Hyejin Ryu, Miguel M. Ugeda, Christoph Kastl, Christopher Chen, Choongyu Hwang, Adam Schwartzberg, Shaul Aloni, Sung-Kwan Mo, D. Frank Ogletree, Michael F. Crommie, Oleg V. Yazyev, Steven G. Louie, Jeffrey B. Neaton, Alexander Weber-Bargioni
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
The nature of defects in transition metal dichalcogenide semiconductors is still under debate. Here, the authors determine the atomic structure and electronic properties of chalcogen-site point defects common to monolayer MoSe2 and WS2, and find that
Externí odkaz:
https://doaj.org/article/424999911e3342b98dd22998bd372302
Autor:
Aurélie Champagne, Jonah B. Haber, Supavit Pokawanvit, Diana Y. Qiu, Souvik Biswas, Harry A. Atwater, Felipe H. da Jornada, Jeffrey B. Neaton
Publikováno v:
Nano Letters. 23:4274-4281
The intrinsic weak and highly non-local dielectric screening of two-dimensional materials is well known to lead to high sensitivity of their optoelectronic properties to environment. Less studied theoretically is the role of free carriers on those pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f66a4a6650d524506ff5bd931a941e76
https://doi.org/10.1021/acs.nanolett.3c00386
https://doi.org/10.1021/acs.nanolett.3c00386