Resultats globals: 19 registres trobats en 0.02 segons.
Articles, 15 registres trobats
Documents de recerca, 4 registres trobats
Articles 15 registres trobats  1 - 10següent  anar al registre:
1.
18 p, 2.5 MB Anion ordering transition and Fermi surface electron-hole instabilities in the (TMTSF)2ClO4and (TMTSF)2NO3Bechgaard salts analyzed through the first-principles Lindhard response function / Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Pouget, Jean-Paul (Université Paris-Sud. Laboratoire de Physique des Solides)
The first-principles electron-hole Lindhard response function has been calculated and analyzed in detail for two (TMTSF)2 X (X = ClO4 and NO3) Bechgaard salts undergoing different anion-ordering (AO) transitions. [...]
2021 - 10.1088/1361-648X/abc406
Journal of Physics Condensed Matter, Vol. 33, issue 8 (Feb. 2021) , art. 85705  
2.
34 p, 4.7 MB Conducting chiral nickel(ii) bis(dithiolene) complexes : Structural and electron transport modulation with the charge and the number of stereogenic centres / Abhervé, Alexandre (Université d'Angers) ; Mroweh, Nabil (Université d'Angers) ; Cauchy, Thomas (Université d'Angers) ; Pop, Flavia (Université d'Angers) ; Cui, HengBo (Condensed Molecular Materials Laboratory. RIKEN) ; Kato, Reizo (Condensed Molecular Materials Laboratory. RIKEN) ; Vanthuyne, Nicolas (Aix-Marseille Université) ; Alemany, Pere (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Avarvari, Narcis (Université d'Angers)
Nickel(ii) bis(dithiolene) complexes can provide crystalline conducting materials either in their monoanionic or neutral forms. Here we show that the use of chiral dithiolene ligands with one or two stereogenic centres, together with variation of the counter-ion in the anionic complexes, represents a powerful strategy to modulate the conducting properties of such molecular materials. [...]
2021 - 10.1039/d1tc00439e
Journal of Materials Chemistry C, Vol. 9, Issue 12 (March 2021) , p. 4119-4140  
3.
14 p, 7.0 MB Fermi surface electron-hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function / Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Pouget, Jean-Paul (Laboratoire de Physique des Solides CNRS)
We report the first-principles DFT calculation of the electron-hole Lindhard response function of the (TMTSF)PF Bechgaard salt using the real triclinic low-temperature structure. The Lindhard response is found to change considerably with temperature. [...]
2020 - 10.1088/1361-648X/ab8522
Journal of Physics Condensed Matter, Vol. 32, Num. 34 (May 2020) , art. 345701  
4.
16 p, 13.4 MB Polarization dependence of angle-resolved photoemission with submicron spatial resolution reveals emerging one-dimensionality of electrons in NbSe3 / Valbuena, Miguel Ángel (Institut Català de Nanociència i Nanotecnologia) ; Chudzinski, P. (Institute for Theoretical Physics) ; Pons, S. (École Polytechnique Fédérale de Lausanne) ; Conejeros, Sergio (Universidad Católica Del Norte. Departamento de Química) ; Alemany, Pere (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Berger, H. (École Polytechnique Fédérale de Lausanne) ; Frantzeskakis, E. (Synchrotron SOLEIL) ; Avila, J. (Synchrotron SOLEIL) ; Asensio, M. C. (Synchrotron SOLEIL) ; Giamarchi, T. (University of Geneva. Department of Quantum Matter Physics) ; Grioni, M. (École Polytechnique Fédérale de Lausanne)
In materials with nearly commensurate band filling the electron liquid may spontaneously separate into components with distinct properties, yielding complex intra-and interunit cell ordering patterns and a reduced dimensionality. [...]
2019 - 10.1103/PhysRevB.99.075118
Physical review B, Vol. 99, Issue 7 (February 2019) , art. 75118  
5.
18 p, 4.7 MB Quasiparticle spectra of 2H-NbSe2 : two-band superconductivity and the role of tunneling selectivity / Noat, Y. (Institut des Nanosciences de Paris) ; Silva-Guillén, Jose Angel (Institut Català de Nanociència i Nanotecnologia) ; Cren, T. (Institut des Nanosciences de Paris) ; Cherkez, V. (Institut des Nanosciences de Paris) ; Brun, C. (Institut des Nanosciences de Paris) ; Pons, S. (Institut des Nanosciences de Paris) ; Debontridder, F. (Institut des Nanosciences de Paris) ; Roditchev, D. (Institut des Nanosciences de Paris) ; Sacks, W. (Université Paris 6) ; Cario, L. (Institut des Matériaux Jean Rouxel) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Garcia, Alberto (Institut de Ciència de Materials de Barcelona) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona)
We have studied the superconducting state of 2H-NbSe2 by scanning tunneling spectroscopy along two different crystal orientations, the c and the a/b axes. Along the c axis a large gap is dominant in the spectra, while a smaller gap is measured along the a/b axis. [...]
2015 - 10.1103/PhysRevB.92.134510
Physical review B : Condensed matter and materials physics, Vol. 92, Issue 13 (October 2015) , art. 134510  
6.
8 p, 1.5 MB Tunneling and electronic structure of the two-gap superconductor MgB2 / Silva-Guillén, Jose Angel (Institut Català de Nanociència i Nanotecnologia) ; Noat, Y. (Institut des Nanosciences de Paris) ; Cren, T. (Institut des Nanosciences de Paris) ; Sacks, W. (Institut des Nanosciences de Paris) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
A combined experimental (superconductor-insulator-superconductor tunneling spectra) and theoretical (density functional theory) study of the two-gap superconductor MgB2 is reported. The calculations confirm that the small gap is associated with a π band mostly based on the boron pz orbitals leading to the three-dimensional band component of the Fermi surface. [...]
2015 - 10.1103/PhysRevB.92.064514
Physical review B : Condensed matter and materials physics, Vol. 92, Issue 6 (August 2015) , art. 64514  
7.
14 p, 2.2 MB Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS3 : electron doping and plasmons / Silva-Guillén, Jose Angel (Fundación IMDEA Nanociencia) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Guinea, Francisco (University of Manchester. Department of Physics and Astronomy) ; Roldan, Rafael (Instituto de Ciencia de Materiales de Madrid)
Analysis of the band structure of TiS single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex orbital composition. [...]
2017 - 10.1088/2053-1583/aa6b92
2D Materials, Vol. 4, Núm. 2 (June 2017) , art. 25085  
8.
16 p, 836.4 KB Coexistence of elastic modulations in the charge density wave state of 2H-NbSe₂ / Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia) ; Rubio Verdú, Carmen (CIC NanoGUNE700) ; Robles, Roberto (Institut Català de Nanociència i Nanotecnologia) ; Zaldívar, Javier (CIC NanoGUNE) ; Dreher, Paul (Donostia International Physics Center) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Silva-Guillén, Jose Angel (Wuhan University. School of Physics and Technology) ; Choi, Deung-Jang (Donostia International Physics Center) ; Pascual, José I. (CIC NanoGUNE) ; Ugeda, Miguel M. (CIC NanoGUNE) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona)
Bulk and single-layer 2H-NbSe₂ exhibit identical charge density wave order (CDW) with a quasi-commensurate 3 × 3 superlattice periodicity. Here we combine scanning tunnelling microscopy (STM) imaging at T = 1 K of 2H-NbSe₂ with first-principles density functional theory (DFT) calculations to investigate the structural atomic rearrangement of this CDW phase. [...]
2019 - 10.1021/acs.nanolett.9b00268
Nano letters, Vol. 19, issue 5 (May 2019) , p. 3027-3032  
9.
8 p, 3.1 MB 2 × 2 charge density wave in single-layer TiTe₂ / Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia) ; Robles, Roberto (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
A density functional theory study concerning the origin of the recently reported 2 × 2 charge density wave (CDW) instability in single-layer TiTe₂ is reported. It is shown that, whereas calculations employing the semi-local functional PBE favor the undistorted structure, the hybrid functional HSE06 correctly predicts a 2 × 2 distortion. [...]
2019 - 10.1088/2053-1583/aaf20b
2D Materials, Vol. 6, issue 1 (Jan. 2019) , art. 15027  
10.
15 p, 6.3 MB Evidence for the weak coupling scenario of the Peierls transition in the blue bronze / Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona) ; Pouget, Jean-Paul (Université Paris-Sud. Laboratoire de Physique des Solides)
On the basis of first-principles DFT calculations the wave-vector and temperature dependencies of the Lindhard response function of the blue bronze K₀. ₃MoO₃ have been calculated. The kFI+kFII interband component of the response, which is responsible for the Peierls instability, has been quantitatively analyzed. [...]
2019 - 10.1103/PhysRevMaterials.3.055001
Physical review materials, Vol. 3, issue 5 (May 2019) , art. 55001  

Articles : 15 registres trobats   1 - 10següent  anar al registre:
Documents de recerca 4 registres trobats  
1.
247 p, 8.2 MB A bird's-eye view of charge and spin density waves from first principles calculations / Guster, Ionel Bogdan ; Alonso Pruneda, José Miguel, dir. ; Ordejón Rontomé, Pablo, dir. ; Canadell Casanova, Enric, 1950-, dir. ; Institut Català de Nanociència i Nanotecnologia (ICN2)
Aquesta tesi te com a objecte l'estudi de l'estructura electrònica de metalls de baixa dimensionalitat tant en la forma de monocapes com en el bulk. Aquest tipus de metalls sovint presenten inestabilitats electròniques del tipus ona de densitat de càrrega (CDW) o de espí (SDW). [...]
This thesis deals with the electronic structure of low dimensional metals in the form of either single layers or bulk. Low dimensional metals often exhibit electronic instabilities like charge or spin density waves. [...]

[Barcelona] : Universitat Autònoma de Barcelona, 2019.  
2.
133 p, 4.0 MB Theoretical study of the electronic properties of 2D materials / Silva Guillén, Jose Angel ; Ordejon, Pablo, dir. ; Canadell Casanova, Enric, 1950-, dir. ; Alonso Pruneda, José Miguel ; Universitat Autònoma de Barcelona. Departament de Física
Los materiales 2D han sido estudiados desde hace mucho tiempo. Recientemente, desde el descubrimiento del grafeno en 2004 por los premios Nobel A. Geim y K. Novoselov, este tipo de materiales recibió atención de nuevo por parte de la comunidad científica. [...]
Two-dimensional materials have been studied since long time ago. Recently, after the dis- covery of graphene in 2004 by Nobel prizes A. Geim and K. Novoselov, a renewed interest in this kind of materials arose in the scienti c community. [...]

[Barcelona] : Universitat Autònoma de Barcelona, 2015  
3.
171 p, 4.3 MB First principles calculations of surfaces and layered materials / Machado Charry, Fabio Eduardo ; Ordejon, Pablo, dir. (Institut de Ciència de Materials de Barcelona) ; Canadell Casanova, Enric, 1950-, dir. (Institut de Ciència de Materials de Barcelona)
En este trabajo se han realizado cálculos de primeros principios para estudiar las propiedades físicas de superficies y materiales laminares. Los cálculos se basan en la obtención de las propiedades electrónicas por medio de la Teoría del Funcional de la Densidad, con la que se obtienen la energía y fuerzas atómicas para cada sistema estudiado. [...]
In this work we have made first-principles calculations to study the physical properties of surfaces and layered materials. The calculations are based on obtaining the electronic properties through the Density Functional Theory, with which the energy and atomic forces for each system studied are derived. [...]

Bellaterra : Universitat Autònoma de Barcelona, 2008  
4.
43 p, 2.8 MB Nuevos oxinitruros laminares de niobio y tántalo y sistemas relacionados : síntesis, cristaloquímica y estructura electrónica / Tobías Rossell, Gerard ; Fuertes, Amparo, dir. (Institut de Ciència de Materials de Barcelona) ; Canadell Casanova, Enric, 1950-, dir. (Institut de Ciència de Materials de Barcelona)
El nitrógeno presenta propiedades electrónicas como polarizabilidad y electronegatividad, así como características cristaloquímicas -radios iónicos, índices de coordinación- muy próximas a las del oxígeno. [...]
Nitrogen presents some properties like polarizability, electronegativity, ionic radii and coordination numbers quite similar to oxygen. This allows that both anions can be exchanged in the same crystallographic position, creating solid disolutions. [...]

Bellaterra : Universitat Autònoma de Barcelona, 2004
12 documents

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