Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Matteo Cococcioni"'
Autor:
Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer, Monica J. Theibault, Yihuang Xiong, Wayne Zhao, Mohammed M. Khan, Eric Andrewlavage, Paul Orbe, Steven M. Baksa, Matteo Cococcioni, Iurii Timrov, Quinn Campbell, Héctor Abruña, Raymond E. Schaak, Ismaila Dabo
Publikováno v:
PRX Energy, Vol 3, Iss 1, p 013007 (2024)
Oxides containing metals or metalloids from the p block of the periodic table (e.g., In, Sn, Sb, Pb, and Bi) are of technological interest as transparent conductors and light absorbers for solar-energy conversion due to the tunability of their electr
Externí odkaz:
https://doaj.org/article/253812fddadd4f8a91cdaabaabd1e0b6
Publikováno v:
PRX Energy, Vol 1, Iss 3, p 033003 (2022)
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing transition-metal
Externí odkaz:
https://doaj.org/article/0d598bc8995e4e1b811f3ca99f4e8189
Publikováno v:
Molecules, Vol 26, Iss 13, p 3805 (2021)
We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is o
Externí odkaz:
https://doaj.org/article/2957ed5bb9b54301a7be0111221feaac
Autor:
Matteo Cococcioni, Andrea Floris
Publikováno v:
Applied Sciences, Vol 11, Iss 9, p 3806 (2021)
The magnetic states and the magnetic anisotropy barrier of a transition metal molecular complex, dimolybdenum tetraacetate, are investigated via density functional theory (DFT). Calculations are performed in the gas phase and on a calcite (10.4) bulk
Externí odkaz:
https://doaj.org/article/06194ba4238640089cee33f397646d70
Autor:
Iurii Timrov, Piyush Agrawal, Xinyu Zhang, Selma Erat, Riping Liu, Artur Braun, Matteo Cococcioni, Matteo Calandra, Nicola Marzari, Daniele Passerone
Publikováno v:
Physical Review Research, Vol 2, Iss 3, p 033265 (2020)
We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO_{3} and homovalent Ni-substituted LaFeO_{3} (LaFe_{0.75}Ni_{0.25}O_{3}), using first-principles simulations based on density-functional theory with extended
Externí odkaz:
https://doaj.org/article/d3780e3095944c79b1acdc227e4d9feb
Publikováno v:
Physical Review Research, Vol 2, Iss 2, p 023313 (2020)
Contradictory theoretical results for oxygen vacancies in SrTiO_{3} (STO) were often related to the peculiar properties of STO, which is a d^{0} transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density fun
Externí odkaz:
https://doaj.org/article/c4b0fc778f494953b0477cb6f4c7ce2a
Publikováno v:
AIP Advances, Vol 6, Iss 5, Pp 056007-056007-7 (2016)
An effective dopant to improve the thermal stability of a Fe16N2 permanent magnet is proposed in this paper. It is demonstrated both theoretically and experimentally that manganese is a promising candidate as dopant in Fe16N2 magnet to improve the th
Externí odkaz:
https://doaj.org/article/e7d74d68535d40678f3562f2ccf8cbaa
Publikováno v:
Physical Review B. 105
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ec26b7d408b035436305604f81a2959
https://doi.org/10.1103/physrevb.105.199901
https://doi.org/10.1103/physrevb.105.199901
Publikováno v:
Computer Physics Communications
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36cad9e5b228e969eb010c5d4130abc5
http://arxiv.org/abs/2203.15684
http://arxiv.org/abs/2203.15684
Autor:
Andrea Floris, Matteo Cococcioni
Publikováno v:
Applied Sciences
Volume 11
Issue 9
Applied Sciences, Vol 11, Iss 3806, p 3806 (2021)
Volume 11
Issue 9
Applied Sciences, Vol 11, Iss 3806, p 3806 (2021)
The magnetic states and the magnetic anisotropy barrier of a transition metal molecular complex, dimolybdenum tetraacetate, are investigated via density functional theory (DFT). Calculations are performed in the gas phase and on a calcite (10.4) bulk
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78a19b988da5686fcbfa32e4be488fbb