PO
P. Ordejón
cond-mat.mtrl-scicond-mat.mes-halldensity functional theorycond-mat.softLindhard response functionModels, Chemicalphysics.chem-phphysics.comp-phTwo-dimensional materials2D materials
On Valency
published · living versionsW_cxfvpf4d·v1 · currentpublished
Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS
with E. Cappelluti, R. Roldán, J. A. Silva-Guillén, F. Guinea
1 version
W_r6pptvkt·v1published
Preprints & journals
98 papers in the corpus · 1989–2026Water Flow Through Polar and Non-Polar Nanopores: Insights from Multiscale Simulations2606.12743v1 · Elizane E. de Moraes, Joao Victor Lemos Valle, Bruno H. S. Mendonca et al.2026 · 0 citationsarXiv
Controllable hydro-thermoelastic heat transport in ultrathin semiconductors at room temperature.42539532 · Varghese, S, Tur-Prats, J, Mehew, J D et al.2026 · 0 citationsNature physics. 2026;22(7):1057-1063
Artificial Intelligence-Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling.41122804 · Botifoll, Marc, Pinto-Huguet, Ivan, Rotunno, Enzo et al.2026 · 9 citationsAdvanced materials (Deerfield Beach, Fla.). 2026;38(51):e06785
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice2506.23003v2 · Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik et al.2025 · 0 citationsPhys. Rev. Lett. 136, 026202 (2026)
Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA2501.16162v2 · Nils Wittemeier, Nick Papior, Mads Brandbyge et al.2025 · 2 citationsarXiv
Graph2Mat: Universal graph to matrix conversion for electron density prediction10.26434/chemrxiv-2024-j4g21-v2 · Pol Febrer, Peter Jørgensen, Miguel Pruneda et al.2024 · 5 citationsChemRxiv
Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code2406.02022v1 · R. Reho, N. Wittemeier, A. H. Kole et al.2024 · 6 citationsarXiv
Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals.37122948 · Lebedeva, Irina V, García, Alberto, Artacho, Emilio et al.2024 · 5 citationsRoyal Society open science. 2023;10(4):230063
A pre-time-zero spatiotemporal microscopy technique for the ultrasensitive determination of the thermal diffusivity of thin films.37012811 · Varghese, Sebin, Mehew, Jake Dudley, Block, Alexander et al.2023 · 12 citationsThe Review of scientific instruments. 2023;94(3):034903
Electrical Control of Spin-polarized Topological Currents in Monolayer WTe2209.08670v1 · Jose H. Garcia, Jinxuan You, Monica Garc'ia-Mota et al.2022 · 0 citationsarXiv
Colossal phonon drag enhanced thermopower in lightly doped diamond2205.12317v3 · Chunhua Li, Nakib H Protik, Pablo Ordej'on et al.2022 · 15 citationsarXiv
Atomically Sharp Lateral Superlattice Heterojunctions Built-In Nitrogen-Doped Nanoporous Graphene.35334133 · Tenorio, Maria, Moreno, Cesar, Febrer, Pol et al.2022 · 29 citationsAdvanced materials (Deerfield Beach, Fla.). 2022;34(20):e2110099
Tuning the Topological Band Gap of Bismuthene with Silicon-based Substrate2203.00114v1 · Nils Wittemeier, Pablo Ordej'on, Zeila Zanolli2022 · 0 citationsarXiv
Magnetic properties of coordination clusters with Mn4 and Co4 antiferromagnetic cores.35084003 · Achilli, Simona, Besson, Claire, He, Xu et al.2022 · 6 citationsPhysical chemistry chemical physics : PCCP. 2022;24(6):3780-3787
Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe42111.10828v1 · Bogdan Guster, Miguel Pruneda, Pablo Ordej'on et al.2021 · 10 citationsarXiv
Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3and monoclinic-TaS3.34479227 · Guster, Bogdan, Pruneda, Miguel, Ordejón, Pablo et al.2021 · 6 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2021;33(48)
Unraveling heat transport and dissipation in suspended MoSe crystals from bulk to monolayer2109.09225v1 · D. Saleta Reig, S. Varghese, R. Farris et al.2021 · 0 citationsAdvanced Materials 34 2108352 (2022)
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations2109.08547v3 · Nakib H. Protik, Chunhua Li, Miguel Pruneda et al.2021 · 69 citationsarXiv
Interference effects in one-dimensional moiré crystals2108.00472v1 · Nils Wittemeier, Matthieu J. Verstraete, Pablo Ordej'on et al.2021 · 4 citationsCarbon 416 186 (2022)
Independent and coherent transitions between antiferromagnetic states of few-molecule systems2107.07723v3 · Claire Besson, Philipp Stegmann, Michael Schnee et al.2021 · 3 citationsPhysical Review B, vol 107, 2023, 245414
Magnetic properties of {M} coordination clusters with different magnetic cores (M=Co, Mn)2107.07237v2 · Simona Achilli, Claire Besson, Xu He et al.2021 · 0 citationsarXiv
Manipulation of Spin Transport in Graphene/Transition Metal Dichalcogenide Heterobilayers upon Twisting2011.06714v2 · Armando Pezo, Zeila Zanolli, Nils Wittemeier et al.2020 · 33 citationsarXiv
Siesta: Recent developments and applications.32486661 · García, Alberto, Papior, Nick, Akhtar, Arsalan et al.2020 · 561 citationsThe Journal of chemical physics. 2020;152(20):204108
Fermi surface electron-hole instability of the (TMTSF)2PF6Bechgaard salt revealed by the first-principles Lindhard response function.32235047 · Guster, Bogdan, Pruneda, Miguel, Ordejón, Pablo et al.2025 · 5 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2020;32(34)
Anion ordering transition and Fermi surface electron-hole instabilities in the (TMTSF)2ClO4 and (TMTSF)2NO3 Bechgaard salts analyzed through the first-principles Lindhard response function.33091886 · Guster, Bogdan, Pruneda, Miguel, Ordejón, Pablo et al.2022 · 4 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2020;33(8):085705
Coexistence of Elastic Modulations in the Charge Density Wave State of 2 H-NbSe2.30998364 · Guster, Bogdan, Rubio-Verdú, Carmen, Robles, Roberto et al.2020 · 54 citationsNano letters. 2019;19(5):3027-3032
Mechanisms behind the enhancement of thermal properties of graphene nanofluids.30084470 · Rodríguez-Laguna, M R, Castro-Alvarez, A, Sledzinska, M et al.2018 · 62 citationsNanoscale. 2018;10(32):15402-15409
Spin Proximity Effects in Graphene/Topological Insulator Heterostructures.29481087 · Song, Kenan, Soriano, David, Cummings, Aron W et al.2018 · 119 citationsNano letters. 2018;18(3):2033-2039
Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach.28721724 · Feliciano, Gustavo T, Sanz-Navarro, Carlos, Coutinho-Neto, Mauricio Domingues et al.2018 · 37 citationsThe journal of physical chemistry. B. 2018;122(2):485-492
Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS: electron doping and plasmons1704.05824v1 · J.A. Silva-Guill'en, E. Canadell, P. Ordej'on et al.2017 · 36 citations2D Materials 4, 025085 (2017)
Nanotexturing To Enhance Photoluminescent Response of Atomically Thin Indium Selenide with Highly Tunable Band Gap.27080194 · Brotons-Gisbert, Mauro, Andres-Penares, Daniel, Suh, Joonki et al.2018 · 200 citationsNano letters. 2016;16(5):3221-9
Electronic structure of -NbSe single-layers in the CDW state1603.09072v1 · J. A. Silva-Guill'en, P. Ordej'on, F. Guinea et al.2016 · 79 citations2D Materials 3, 035028 (2016)
Electronic properties of single-layer and multilayer transition metal dichalcogenides ( Mo, W and S, Se)1410.2154v1 · R. Rold'an, J.A. Silva-Guill'en, M.P. L'opez-Sancho et al.2014 · 259 citationsAnn. Phys. (Berlin) 526, 347 (2014)
Momentum dependence of spin-orbit interaction effects in single-layer and multi-layer transition metal dichalcogenides1401.5009v2 · R. Rold'an, M.P. L'opez-Sancho, E. Cappelluti et al.2014 · 116 citations2D Materials 1, 034003 (2014)
Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS1304.4831v1 · E. Cappelluti, R. Rold'an, J.A. Silva-Guill'en et al.2013 · 430 citationsPhys. Rev. B 88, 075409 (2013)on Valency
Insulating Behavior of an Amorphous Graphene Membrane1209.5406v1 · Dinh Van Tuan, Avishek Kumar, Stephan Roche et al.2012 · 49 citationsPhysical Review B, 86, 121408 (2012)
Carbon nanotubes as substrates for molecular spiropyran-based switches.22964905 · Malic, E, Setaro, A, Bluemmel, P et al.2013 · 26 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2012;24(39):394006
Y:BaZrO3 perovskite compounds I: DFT study on the unprotonated and protonated local structures.22570197 · Cammarata, Antonio, Ordejón, Pablo, Emanuele, Antonio et al.2012 · 18 citationsChemistry, an Asian journal. 2012;7(8):1827-37
Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets1202.0229v1 · Hannes Hubener, Miguel A. P'erez-Osorio, Pablo Ordej'on et al.2012 · 12 citationsarXiv
Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems1202.0230v1 · Hannes Hubener, Miguel A. P'erez-Osorio, Pablo Ordej'on et al.2012 · 8 citationsarXiv
Electroresistance effect in ferroelectric tunnel junctions with symmetric electrodes.22229393 · Bilc, Daniel I, Novaes, Frederico D, Iñiguez, Jorge et al.2012 · 51 citationsACS nano. 2012;6(2):1473-8
Quantum Transport in Chemically-modified Two-Dimensional Graphene: From Minimal Conductivity to Anderson Localization1111.3566v1 · Nicolas Leconte, Aur'elien Lherbier, Francois Varchon et al.2011 · 93 citationsarXiv
Oxygen surface functionalization of graphene nanoribbons for transport gap engineering.21985521 · Cresti, Alessandro, Lopez-Bezanilla, Alejandro, Ordejón, Pablo et al.2012 · 59 citationsACS nano. 2011;5(11):9271-7
Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases.21888322 · Blas, José Ramón, Huertas, Oscar, Tabares, Carolina et al.2012 · 17 citationsThe journal of physical chemistry. A. 2011;115(41):11344-54
Magnetoresistance and magnetic ordering fingerprints in hydrogenated graphene.21797560 · Soriano, David, Leconte, Nicolas, Ordejón, Pablo et al.2012 · 141 citationsPhysical review letters. 2011;107(1):016602
Magnetism-dependent transport phenomena in hydrogenated graphene: from spin-splitting to localization effects.21469688 · Leconte, Nicolas, Soriano, David, Roche, Stephan et al.2011 · 52 citationsACS nano. 2011;5(5):3987-92
Negative differential resistance in scanning tunneling microscopy: simulations on C-based molecular overlayers1101.3714v1 · Frederico D. Novaes, Manuel Cobian, Alberto Garcia et al.2011 · 0 citationsarXiv
Electronic transport between graphene layers covalently connected by carbon nanotubes.21186844 · Novaes, Frederico D, Rurali, Riccardo, Ordejón, Pablo2011 · 148 citationsACS nano. 2010;4(12):7596-602
Orbital specific chirality and homochiral self-assembly of achiral molecules induced by charge transfer and spontaneous symmetry breaking.20867587 · Mugarza, A, Lorente, N, Ordejón, P et al.2011 · 138 citationsPhysical review letters. 2010;105(11):115702
Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface.21386554 · Korytár, Richard, Pruneda, Miguel, Junquera, Javier et al.2011 · 15 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2010;22(38):385601
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