Amador García-Fuente
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Previous Organizations / Institutes
The organizations / institutes from the scholar's other articles in the past ten years
Research Subjects
Research Interests
Amador García-Fuente has a total of 196 co-authors. Here are the top co-authors by number of shared publications:
- Andrés Vega
Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, E-47011 Valladolid, Spain
15 shared publications - Jaime Ferrer
Universidad de Oviedo
13 shared publications F. Aguilera-Granja
Universidad Autónoma de San Luis Potosí
5 shared publicationsWerner Urland
Private Institute of Theoretical Chemical Physics Muralto 6600 Switzerland
5 shared publications- Fanica Cimpoesu
Institute of Physical Chemistry, Splaiul Independenţei 202, Bucharest 060041, Romania
4 shared publications - Harry Ramanantoanina
Karlsruhe Institute of Technology
4 shared publications
Latest Publications
- Open Access
- 17 August 2026
- Published by American Physical Society (APS) in Physical Review B
- Vol. 114 (11)
Low-energy model for doped graphene nanoribbons
In this article we analyze the many-body behavior of freestanding doped graphene nanoribbons where the chemical potential lies inside the bulk single-particle bands. We perform an exact mapping from both an extended and an on-site Hubbard model of the ribbons to a Kanamori model, which includes ferromagnetic exchange and pair-hopping interactions. We determine the resulting Coulomb matrix elements analytically, and identify their scaling behavior as a function of ribbon width and length. We propose a low-energy version of the Kanamori Hamiltonian to address the response of the ribbons to external fields, with a view to their use as transport channels in nanoelectronics. We find that the model and the proposed ribbon parameters can produce open-shell, high-spin, many-body states that can lead to shell- and spin-blockade responses.
- 17 August 2026
- Published by American Physical Society (APS) in Physical Review B
- Vol. 114 (11)
Open AccessLow-energy model for doped graphene nanoribbons
In this article we analyze the many-body behavior of freestanding doped graphene nanoribbons where the chemical potential lies inside the bulk single-particle bands. We perform an exact mapping from both an extended and an on-site Hubbard model of the ribbons to a Kanamori model, which includes ferromagnetic exchange and pair-hopping interactions. We determine the resulting Coulomb matrix elements analytically, and identify their scaling behavior as a function of ribbon width and length. We propose a low-energy version of the Kanamori Hamiltonian to address the response of the ribbons to external fields, with a view to their use as transport channels in nanoelectronics. We find that the model and the proposed ribbon parameters can produce open-shell, high-spin, many-body states that can lead to shell- and spin-blockade responses.
- 24 November 2025
- Published by American Physical Society (APS) in Physical Review B
- Vol. 112 (17)
Graphene-based quantum heterospin graphs
- 24 November 2025
- Published by American Physical Society (APS) in Physical Review B
- Vol. 112 (17)
Graphene-based quantum heterospin graphs
- 1 October 2025
- Published by American Physical Society (APS) in Physical Review B
- Vol. 112 (16)
Solution of the mean-field Hubbard model of graphene rectangulenes
- 1 October 2025
- Published by American Physical Society (APS) in Physical Review B
- Vol. 112 (16)
Solution of the mean-field Hubbard model of graphene rectangulenes
- 6 June 2025
- Published by American Physical Society (APS) in Physical Review B
- Vol. 111 (22)
Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers
- 6 June 2025
- Published by American Physical Society (APS) in Physical Review B
- Vol. 111 (22)
Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers
- 12 November 2024
- Published by American Physical Society (APS) in Physical Review B
- Vol. 110 (18)
Tuning magnetic exchange interactions in two-dimensional magnets: The case of ( = Se, Te) and Janus (Se,Te) monolayers- 12 November 2024
- Published by American Physical Society (APS) in Physical Review B
- Vol. 110 (18)
Tuning magnetic exchange interactions in two-dimensional magnets: The case of ( = Se, Te) and Janus (Se,Te) monolayers- Open Access
- 1 August 2024
- Published by American Chemical Society (ACS) in ChemRxiv
[19]Starphene: Combined In-Solution and On-Surface Synthesis Towards the Largest Starphene
Starphenes are structurally appealing three-fold symmetric polycyclic aromatic compounds with potential interesting applications in molecular electronics and nanotechnology. This family of star-shaped polyarenes can be regarded as three acenes that are connected through a single benzene ring. In fact, just like acenes, unsubstituted large starphenes are poorly soluble and highly reactive molecules under ambient conditions making their synthesis difficult to achieve. Herein, we report two different synthetic strategies to obtain a starphene formed by 19 cata-fused benzene rings distributed within three hexacene branches. This molecule, which is the largest starphene that has been obtained to date, was prepared by combining solution-phase and on-surface synthesis. [19]Starphene was characterized by high-resolution scanning tunneling microscopy (STM) and spectroscopy (STS) showing a remarkable small HOMO-LUMO transport gap (0.9 eV).
- 1 August 2024
- Published by American Chemical Society (ACS) in ChemRxiv
Open Access[19]Starphene: Combined In-Solution and On-Surface Synthesis Towards the Largest Starphene
Starphenes are structurally appealing three-fold symmetric polycyclic aromatic compounds with potential interesting applications in molecular electronics and nanotechnology. This family of star-shaped polyarenes can be regarded as three acenes that are connected through a single benzene ring. In fact, just like acenes, unsubstituted large starphenes are poorly soluble and highly reactive molecules under ambient conditions making their synthesis difficult to achieve. Herein, we report two different synthetic strategies to obtain a starphene formed by 19 cata-fused benzene rings distributed within three hexacene branches. This molecule, which is the largest starphene that has been obtained to date, was prepared by combining solution-phase and on-surface synthesis. [19]Starphene was characterized by high-resolution scanning tunneling microscopy (STM) and spectroscopy (STS) showing a remarkable small HOMO-LUMO transport gap (0.9 eV).
- 17 January 2024
- Published by American Physical Society (APS) in Physical Review B
- Vol. 109 (3) , 035141
Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals
We study a four-orbital tight-binding model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow this model with a new effective spin-orbit coupling (SOC) consistent with ab initio dispersions around the Fermi energy in four systematic steps: (1) We calculate the electronic dispersion of bulk ZrSiS using an implementation of density-functional theory based on numeric atomic orbitals [Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)] in which on-site and off-site SOC can be distinguished. As a result, we determine that local SOC-induced band gaps around are predominantly created by the on-site contribution. (2) Gradually reducing the atomic basis set size, we then create an electronic band structure with 16 orbitals per unit cell which retains the qualitative features of the dispersion around , including SOC-induced band gaps. (3) Zr is the heaviest element on this compound, and it makes a non-negligible contribution to the electronic dispersion around ; we show that it provides the strongest contribution to the SOC-induced band gap. (4) Using the Löwdin partitioning approach, we project the effect of SOC onto the four-orbital Hamiltonian. In this way, we facilitate an effective SOC interaction that was explicitly informed by ab initio input.- 17 January 2024
- Published by American Physical Society (APS) in Physical Review B
- Vol. 109 (3) , 035141
Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals
We study a four-orbital tight-binding model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow this model with a new effective spin-orbit coupling (SOC) consistent with ab initio dispersions around the Fermi energy in four systematic steps: (1) We calculate the electronic dispersion of bulk ZrSiS using an implementation of density-functional theory based on numeric atomic orbitals [Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)] in which on-site and off-site SOC can be distinguished. As a result, we determine that local SOC-induced band gaps around are predominantly created by the on-site contribution. (2) Gradually reducing the atomic basis set size, we then create an electronic band structure with 16 orbitals per unit cell which retains the qualitative features of the dispersion around , including SOC-induced band gaps. (3) Zr is the heaviest element on this compound, and it makes a non-negligible contribution to the electronic dispersion around ; we show that it provides the strongest contribution to the SOC-induced band gap. (4) Using the Löwdin partitioning approach, we project the effect of SOC onto the four-orbital Hamiltonian. In this way, we facilitate an effective SOC interaction that was explicitly informed by ab initio input.- 18 December 2023
- Published by American Physical Society (APS) in Physical Review B
- Vol. 108 (21) , 214418
Relativistic magnetic interactions from nonorthogonal basis sets
We propose a method to determine the magnetic exchange interaction and onsite anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the Liechtenstein-Katsnelson-Antropov-Gubanov torque formalism, whereby energy variations upon infinitesimal rotations are performed. We assume that the Kohn-Sham Hamiltonian is expanded in a nonorthogonal basis set of pseudoatomic orbitals. We define local operators that are both Hermitian and satisfy relevant sum rules. We demonstrate that in the presence of spin-orbit coupling a correct mapping from the density functional total energy to a spin model that relies on the rotation of the exchange field part of the Hamiltonian can not be accounted for by transforming the full Hamiltonian. We derive a set of sum rules that pose stringent validity tests on any specific calculation. We showcase the flexibility and accuracy of the method by computing the exchange and anisotropy tensors of both well-studied magnetic nanostructures and of recently synthesized two-dimensional magnets. Specifically, we benchmark our approach against the established Korringa-Kohn-Rostoker Green's function method and show that they agree well. Finally, we demonstrate how the application of biaxial strain on the two-dimensional magnet can trigger a magnetic phase transition.- 18 December 2023
- Published by American Physical Society (APS) in Physical Review B
- Vol. 108 (21) , 214418
Relativistic magnetic interactions from nonorthogonal basis sets
We propose a method to determine the magnetic exchange interaction and onsite anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the Liechtenstein-Katsnelson-Antropov-Gubanov torque formalism, whereby energy variations upon infinitesimal rotations are performed. We assume that the Kohn-Sham Hamiltonian is expanded in a nonorthogonal basis set of pseudoatomic orbitals. We define local operators that are both Hermitian and satisfy relevant sum rules. We demonstrate that in the presence of spin-orbit coupling a correct mapping from the density functional total energy to a spin model that relies on the rotation of the exchange field part of the Hamiltonian can not be accounted for by transforming the full Hamiltonian. We derive a set of sum rules that pose stringent validity tests on any specific calculation. We showcase the flexibility and accuracy of the method by computing the exchange and anisotropy tensors of both well-studied magnetic nanostructures and of recently synthesized two-dimensional magnets. Specifically, we benchmark our approach against the established Korringa-Kohn-Rostoker Green's function method and show that they agree well. Finally, we demonstrate how the application of biaxial strain on the two-dimensional magnet can trigger a magnetic phase transition.- 6 March 2023
- Published by American Physical Society (APS) in Physical Review B
- Vol. 107 (11) , 115403
Full analytical solution of finite-length armchair/zigzag nanoribbons
Finite-length armchair graphene nanoribbons can behave as one-dimensional topological materials, that may show edge states in their zigzag-terminated edges, depending on their width and termination. We show here a full solution of tight-binding graphene rectangles of any length and width that can be seen as either finite-length armchair or zigzag ribbons. We find exact analytical expressions for both bulk and edge eigenstates and eigenenergies. We write down exact expressions for the Coulomb interactions among edge states and introduce a Hubbard-dimer model to analyze the emergence and features of different magnetic states at the edges, whose existence depends on the ribbon length. We find ample room for experimental testing of our predictions in armchair ribbons. We compare the analytical results with ab initio simulations to benchmark the quality of the dimer model and to set its parameters. A further detailed analysis of the ab initio Hamiltonian allows us to identify those variations of the tight-binding parameters that affect the topological properties of the ribbons.- 6 March 2023
- Published by American Physical Society (APS) in Physical Review B
- Vol. 107 (11) , 115403
Full analytical solution of finite-length armchair/zigzag nanoribbons
Finite-length armchair graphene nanoribbons can behave as one-dimensional topological materials, that may show edge states in their zigzag-terminated edges, depending on their width and termination. We show here a full solution of tight-binding graphene rectangles of any length and width that can be seen as either finite-length armchair or zigzag ribbons. We find exact analytical expressions for both bulk and edge eigenstates and eigenenergies. We write down exact expressions for the Coulomb interactions among edge states and introduce a Hubbard-dimer model to analyze the emergence and features of different magnetic states at the edges, whose existence depends on the ribbon length. We find ample room for experimental testing of our predictions in armchair ribbons. We compare the analytical results with ab initio simulations to benchmark the quality of the dimer model and to set its parameters. A further detailed analysis of the ab initio Hamiltonian allows us to identify those variations of the tight-binding parameters that affect the topological properties of the ribbons.- Open Access
- 25 February 2023
- Published by Wiley in Advanced Optical Materials
- Vol. 11 (9)
Mixed Microscopic Eu2+ Occupancies in the Next‐Generation Red LED Phosphor Sr[Li2Al2O2N2]:Eu2+ (SALON:Eu2+)
Red‐emitting narrow‐band phosphors are of utmost importance for next‐generation white‐light phosphor‐converted light‐emitting diodes (pc‐wLEDs) for improved efficacy and optimized correlated color temperatures. A promising representative crystallizing in an ordered variant of the UCr4C4 structure type is Sr[Li2Al2O2N2]:Eu2+ (SALON:Eu2+) emitting at a desirable wavelength of 614 nm. Despite an expected eightfold coordination of the Eu2+ ions by four N3− and O2− ions, respectively, the exact local coordination symmetry and a 1:1 ratio between the two types of ligands is not straightforwardly proven by X‐ray diffraction. Low‐temperature luminescence spectroscopy in conjunction with ligand field theory are powerful alternatives to resolve local features of Eu2+ as its excited 4f65d1 configuration reacts sensitively to the polarity of the ligands. The dominant emission at 614 nm shows pronounced vibronic fine structure at 10 K. In addition, weak emission bands can be resolved at 570 and 650 nm even at a low doping concentration of 0.5 mol% and are assigned to Eu2+ ions being eightfold coordinated by N3− and O2− ions in a ratio different from 1:1. Due to the feature of vierer ring‐type channels in SALON:Eu2+, those Eu2+ centers are sufficiently close for mutual energy transfer, which is characterized by time‐resolved luminescence at 10 K.
- 25 February 2023
- Published by Wiley in Advanced Optical Materials
- Vol. 11 (9)
Open AccessMixed Microscopic Eu2+ Occupancies in the Next‐Generation Red LED Phosphor Sr[Li2Al2O2N2]:Eu2+ (SALON:Eu2+)
Red‐emitting narrow‐band phosphors are of utmost importance for next‐generation white‐light phosphor‐converted light‐emitting diodes (pc‐wLEDs) for improved efficacy and optimized correlated color temperatures. A promising representative crystallizing in an ordered variant of the UCr4C4 structure type is Sr[Li2Al2O2N2]:Eu2+ (SALON:Eu2+) emitting at a desirable wavelength of 614 nm. Despite an expected eightfold coordination of the Eu2+ ions by four N3− and O2− ions, respectively, the exact local coordination symmetry and a 1:1 ratio between the two types of ligands is not straightforwardly proven by X‐ray diffraction. Low‐temperature luminescence spectroscopy in conjunction with ligand field theory are powerful alternatives to resolve local features of Eu2+ as its excited 4f65d1 configuration reacts sensitively to the polarity of the ligands. The dominant emission at 614 nm shows pronounced vibronic fine structure at 10 K. In addition, weak emission bands can be resolved at 570 and 650 nm even at a low doping concentration of 0.5 mol% and are assigned to Eu2+ ions being eightfold coordinated by N3− and O2− ions in a ratio different from 1:1. Due to the feature of vierer ring‐type channels in SALON:Eu2+, those Eu2+ centers are sufficiently close for mutual energy transfer, which is characterized by time‐resolved luminescence at 10 K.