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30 p, 6.7 MB |
Siesta : recent developments and applications
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Garcia, Alberto (Institut de Ciència de Materials de Barcelona) ;
Papior, Nick (Technical University of Denmark) ;
Akhtar, Arsalan (Institut Català de Nanociència i Nanotecnologia) ;
Artacho, Emilio (CIC Nanogune BRTA) ;
Blum, Volker (Duke University) ;
Bosoni, Emanuele (Institut de Ciència de Materials de Barcelona) ;
Brandimarte Mendonça, Pedro (Donostia International Physics Center) ;
Brandbyge, M. (Technical University of Denmark) ;
Cerdá, J.I. (Instituto de Ciencia de Materiales de Madrid) ;
Corsetti, F. (CIC Nanogune BRTA) ;
Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia) ;
Dikan, Vladimir (Institut de Ciència de Materials de Barcelona) ;
Ferrer, J. (Universidad de Oviedo) ;
Gale, J. (Curtin University) ;
García-Fernández, P. (Universidad de Cantabria) ;
García-Suárez, V.M. (Universidad de Oviedo) ;
García, Sandra (Institut Català de Nanociència i Nanotecnologia) ;
Huhs, Georg (Barcelona Supercomputing Center) ;
Illera Sergio (Institut Català de Nanociència i Nanotecnologia) ;
Korytár, R. (Charles University) ;
Koval, P. (Tolosa Hiribidea) ;
Lebedeva, I. (CIC Nanogune BRTA) ;
Lin, Lin (University of California) ;
López-Tarifa, P. (Centro de Física de Materiales) ;
Mayo, S.G. (Departamento de Física de la Materia Condensada) ;
Mohr, S. (Barcelona Supercomputing Center) ;
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ;
Postnikov, A. (LCP-A2MC) ;
Pouillon, Y. (Universidad de Cantabria) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Robles, R. (Centro de Física de Materiales. Centro Mixto) ;
Sanchez-Portal, Daniel (Donostia International Physics Center) ;
Soler Torroja, José M. (Departamento de Física de la Materia Condensada) ;
Ullah, R. (CIC Nanogune BRTA) ;
Yu, V.W.Z. (Duke University) ;
Junquera, J. (Universidad de Cantabria)
A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. [...]
2020 -  10.1063/5.0005077
Journal of chemical physics, Vol. 152, Issue 20 (May 2020) , art. 204108
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12 p, 1.6 MB |
Spin Proximity Effects in Graphene/Topological Insulator Heterostructures
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Song, Kenan (Institut Català de Nanociència i Nanotecnologia) ;
Soriano, David (QuantaLab and International Iberian Nanotechnology Laboratory) ;
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia) ;
Robles, Roberto (Institut Català de Nanociència i Nanotecnologia) ;
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)
Enhancing the spin-orbit interaction in graphene, via proximity effects with topological insulators, could create a novel 2D system that combines nontrivial spin textures with high electron mobility. [...]
2018 - 10.1021/acs.nanolett.7b05482
Nano letters, Vol. 18, Issue 3 (March 2018) , p. 2033-2039
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18 p, 4.7 MB |
Quasiparticle spectra of 2H-NbSe2 : two-band superconductivity and the role of tunneling selectivity
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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 (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
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8 p, 1.5 MB |
Tunneling and electronic structure of the two-gap superconductor MgB2
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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 (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
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8 p, 6.8 MB |
Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore
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Feliciano, Gustavo T. (Universidade Federal do ABC (Brasil)) ;
Sanz Navarro, Carlos (Institut Català de Nanociència i Nanotecnologia) ;
Coutinho-Neto, Mauricio Domingues (Universidade Federal do ABC (Brasil)) ;
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ;
Scheicher, Ralph H. (Uppsala University. Department of Physics and Astronomy) ;
Rocha, Alexandre Reily (Universidade Estadual Paulista)
The advent of parallelized automated methods for rapid whole-genome analysis has led to an exponential drop in costs, thus greatly accelerating biomedical research and discovery. Third-generation sequencing techniques, which would utilize the characteristic electrical conductance of the four different nucleotides, could facilitate longer base read lengths and an even lower price per genome. [...]
2015 - 10.1103/PhysRevApplied.3.034003
Physical review applied, Vol. 3, Issue 3 (March 2015) , art. 34003
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16 p, 836.4 KB |
Coexistence of elastic modulations in the charge density wave state of 2H-NbSe₂
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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 (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
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8 p, 3.1 MB |
2 × 2 charge density wave in single-layer TiTe₂
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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 (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
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15 p, 6.3 MB |
Evidence for the weak coupling scenario of the Peierls transition in the blue bronze
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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 (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
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