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6 p, 1.1 MB |
Transport fingerprints at graphene superlattice Dirac points induced by a boron nitride substrate
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Martínez Gordillo, Rafael (Institut Català de Nanociència i Nanotecnologia) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia) ;
Ortmann, Frank (Institut Català de Nanociència i Nanotecnologia) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
We report peculiar transport fingerprints at the secondary Dirac points created by the interaction between graphene and boron nitride layers. By performing ab initio calculations, the electronic characteristics of the moiré patterns produced by the interaction between layers are first shown to be in good agreement with experimental data, and further used to calibrate the tight-binding model implemented for the transport study. [...]
2014 -  10.1103/PhysRevB.89.161401
Physical review B : Condensed matter and materials physics, Vol. 89, issue 16 (April 2014) , art. 161401
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30 p, 6.7 MB |
Siesta : recent developments and applications
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García, 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, G. (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, L. (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, 10.9 MB |
Unfolding method for periodic twisted systems with commensurate Moiré patterns
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Sánchez Ochoa, F. (Universidad Nacional Autónoma de México) ;
Hidalgo, Francisco (Institut Català de Nanociència i Nanotecnologia) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Noguez, Cecilia (Universidad Nacional Autónoma de México)
We present a general unfolding method for the electronic bands of systems with double-periodicity. Within density functional theory with atomic orbitals as basis-set, our method takes into account two symmetry operations of the primitive cell: a standard expansion and a single rotation, letting to elucidate the physical effects associated to the mutual interactions between systems with more than one periodicity. [...]
2020 - 10.1088/1361-648X/ab44f0
Journal of Physics Condensed Matter, Vol. 32, Núm. 2 (January 2020) , art. 25501
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21 p, 583.2 KB |
Oxygen Reduction Mechanisms in Nanostructured La0.8Sr0.2MnO3 Cathodes for Solid Oxide Fuel Cells
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Sacanell, Joaquín (CONICET) ;
Hernández Sánchez, Joaquín (Comisión Nacional de Energía Atómica) ;
Rubio López, Adrián Ezequiel (Comisión Nacional de Energía Atómica) ;
Martinelli, Hernán (Comisión Nacional de Energía Atómica) ;
Siepe, Jimena (Comisión Nacional de Energía Atómica) ;
Leyva, Ana Gabriela (Universidad Nacional de General San Martín) ;
Ferrari, Valeria Paola (CONICET) ;
Juan, Dilson (CONICET) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Mejía Gómez, Augusto (CONICET) ;
Lamas, Diego Germán (Universidad Nacional de General San Martín)
In this work we outline the mechanisms contributing to the oxygen reduction reaction in nanostructured cathodes of LaSrMnO (LSM) for Solid Oxide Fuel Cells (SOFC). These cathodes, developed from LSM nanostructured tubes, can be used at lower temperatures compared to microstructured ones, and this is a crucial fact to avoid the degradation of the fuel cell components. [...]
2017 - 10.1021/acs.jpcc.7b00627
Journal of physical chemistry. C, Vol. 121, Issue 12 (March 2017) , p. 6533-6539
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11 p, 359.4 KB |
Electrochemical behavior of nanostructured La0.8Sr0.2MnO3 as cathodes for solid oxide fuel cells
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Sacanell, Joaquín (CONICET) ;
Hernández Sánchez, Joaquín (Comisión Nacional de Energía Atómica) ;
Rubio López, Adrián Ezequiel (Comisión Nacional de Energía Atómica) ;
Martinelli, Hernán (Comisión Nacional de Energía Atómica) ;
Siepe, Jimena (Comisión Nacional de Energía Atómica) ;
Leyva, Ana Gabriela (Universidad Nacional de General San Martín) ;
Ferrari, Valeria Paola (CONICET) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Juan, Dilson (CONICET) ;
Lamas, Diego Germán (Universidad Nacional de General San Martín)
LaSrMnO (LSM) is one of the most commonly used cathodes in Solid Oxide Fuel Cells (SOFC). In spite of the fact that nanostructured cathodes are expected to display improved performance, the high operating temperature (∼ 1000°C) of LSM-based SOFCs hinders their stability. [...]
2017 - 10.1149/07801.0667ecst
ECS transactions, Vol. 78, Núm. 1 (July 2017) , p. 667-675
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15 p, 589.2 KB |
Guidelines for selecting interlayer spacers in synthetic 2D-based antiferromagnets from first-principles simulations
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Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
Following the recent synthesis of graphene-based antiferromagnetic ultrathin heterostructures made of Co and Fe, we analyse the effect of the spacer between both ferromagnetic materials. Using density functional calculations, we carried out an exhaustive study of the geometric, electronic and magnetic properties for intercalated single Co MLs on top of Ir(111) coupled to monolayered Fe through n graphene layers (n = 1, 2, 3) or monolayered h-BN. [...]
2019 - 10.3390/nano9121764
Nanomaterials, Vol. 9, Issue 12 (December 2019) , art. 1764
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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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