A. Ayuela
YOU?
Author Swipe
View article: Optical properties of CaO, SiO2, Al2O3 and Fe2O3 cementitious oxides
Optical properties of CaO, SiO2, Al2O3 and Fe2O3 cementitious oxides Open
View article: Selective optical properties of cement for enhanced radiative cooling and energy-efficient construction materials
Selective optical properties of cement for enhanced radiative cooling and energy-efficient construction materials Open
View article: Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement Open
View article: GRANAD - Simulating GRAphene nanoflakes with ADatoms
GRANAD - Simulating GRAphene nanoflakes with ADatoms Open
View article: Momentum-locked spin between topological and defect states in 1D patterns on bilayer graphene
Momentum-locked spin between topological and defect states in 1D patterns on bilayer graphene Open
View article: Long-lived zone-boundary magnons in an antiferromagnet
Long-lived zone-boundary magnons in an antiferromagnet Open
View article: Optimizing Hubbard U parameters for enhanced description of electronic and magnetic properties in CrI3 monolayers and bilayers
Optimizing Hubbard U parameters for enhanced description of electronic and magnetic properties in CrI3 monolayers and bilayers Open
The magnetic properties of CrI[Formula: see text] monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using …
View article: Momentum-locked Spin in the Interplay Between Topological and Defect States: Periodic One-Dimensional Patterns on Bilayer Graphene
Momentum-locked Spin in the Interplay Between Topological and Defect States: Periodic One-Dimensional Patterns on Bilayer Graphene Open
Gating Bernal bilayer graphene breaks the inversion symmetry so that the stacking AB/BA boundaries within the gap reveal topologically protected states. In this study, we theoretically investigate arrays where the AB and BA domains are per…
View article: Cl−, Na+ and Mg2+ Adsorption and Electronic Properties on 2-Octyl Acrylate and Isobornyl Acrylate Monomers: A Comprehensive DFT Study
Cl−, Na+ and Mg2+ Adsorption and Electronic Properties on 2-Octyl Acrylate and Isobornyl Acrylate Monomers: A Comprehensive DFT Study Open
The design of advanced functional materials from polymers involving 2-octyl acrylate and isobornyl acrylate monomers is crucial for applications such as biofouling resistance, coatings, UV-curable films, and use in marine environments. In …
View article: Light-Induced Reorientation Transition in an Antiferromagnetic Semiconductor
Light-Induced Reorientation Transition in an Antiferromagnetic Semiconductor Open
Because of the lack of a net magnetic moment, antiferromagnets possess a unique robustness to external magnetic fields and are thus predicted to play an important role in future magnetic technologies. However, this robustness also makes th…
View article: Light-induced reorientation transition in an antiferromagnetic semiconductor
Light-induced reorientation transition in an antiferromagnetic semiconductor Open
Due to the lack of a net magnetic moment, antiferromagnets possess a unique robustness to external magnetic fields and are thus predicted to play an important role in future magnetic technologies. However, this robustness also makes them q…
View article: Size-Dependent Photonic and Radiative Properties of Cao, Sio2, Al2o3 and Fe2o3 Cementitious Oxides
Size-Dependent Photonic and Radiative Properties of Cao, Sio2, Al2o3 and Fe2o3 Cementitious Oxides Open
View article: Optical Properties of Cao, Sio2 , Al2o3 and Fe2o3 Cementitious Oxides
Optical Properties of Cao, Sio2 , Al2o3 and Fe2o3 Cementitious Oxides Open
View article: Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers
Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers Open
The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U corre…
View article: Magnetic Order and Strain in Hexagonal Manganese Pnictide CaMn$_2$Bi$_2$
Magnetic Order and Strain in Hexagonal Manganese Pnictide CaMn$_2$Bi$_2$ Open
The manganese pnictide CaMn$_2$Bi$_2$, with Mn atoms arranged in a puckered honeycomb structure, exhibits narrow-gap antiferromagnetism, and it is currently a promising candidate for the study of complex electronic and magnetic phenomena, …
View article: Thermoelectric properties of the main species present in Portland cement pastes
Thermoelectric properties of the main species present in Portland cement pastes Open
Several experimental studies have been conducted on the thermoelectric properties of cementitious materials, but a detailed inspection of the intrinsic properties of their main ingredients is still missing. This work focuses on the thermoe…
View article: Low density phases of TiO2 by cluster self-assembly
Low density phases of TiO2 by cluster self-assembly Open
View article: Low Density Phases of TiO2 by Cluster Self-Assembly
Low Density Phases of TiO2 by Cluster Self-Assembly Open
The interest in titanium dioxide (TiO2) phases is growing due to the number of applications in cosmetics, food industry andphotocatalysis, an increase that is driven by its exceptional properties when engineered at the nanoscale like in th…
View article: Refractory and thermoelectric properties of stabilized Tricalcium aluminate allotrope: A first-principles calculation approach
Refractory and thermoelectric properties of stabilized Tricalcium aluminate allotrope: A first-principles calculation approach Open
Tricalcium aluminate (Ca3Al2O6) is an indispensable component of Portland cement due to its high strength and reactivity. This study investigates the equilibrium lattice structure as well as the electronic and refractory properties of a ne…
View article: Thermoelectric and Thermal Energy Storage Properties of Katoite the Stable Hydration Product of Calcium Aluminate Cement
Thermoelectric and Thermal Energy Storage Properties of Katoite the Stable Hydration Product of Calcium Aluminate Cement Open
View article: Thermoelectric Properties of the Main Species Present in Portland Cement Pastes
Thermoelectric Properties of the Main Species Present in Portland Cement Pastes Open
View article: Wigner-Seitz truncated time-dependent density functional theory approach for the calculation of exciton binding energies in solids
Wigner-Seitz truncated time-dependent density functional theory approach for the calculation of exciton binding energies in solids Open
Time-dependent density functional theory (TDDFT) has established itself as a computationally efficient and effective alternative to the many-body perturbation theory for calculating the optical properties of solids. Within the framework of…
View article: Dimerization Effects and Negative Strain Energy in Silicon Monosulfide Nanotubes
Dimerization Effects and Negative Strain Energy in Silicon Monosulfide Nanotubes Open
We report on the construction and characterization of silicon monosulfide nanotubes that were obtained by rolling up two-dimensional materials isoelectronic to phosphorene in the recently discovered layered Pmma and β phases. We relaxed an…
View article: Radiative Cooling Properties of Portlandite and Tobermorite: Two Cementitious Minerals of Great Relevance in Concrete Science and Technology
Radiative Cooling Properties of Portlandite and Tobermorite: Two Cementitious Minerals of Great Relevance in Concrete Science and Technology Open
Although concrete and cement-based materials are the most engineered materials employed by mankind, their potential for use in daytime radiative cooling applications has yet to be fully explored. Due to its complex structure, which is comp…
View article: Tuning Magnetoconductivity in LaMnO3 NPs through Cationic Vacancy Control
Tuning Magnetoconductivity in LaMnO3 NPs through Cationic Vacancy Control Open
The inclusion of La-Mn vacancies in LaMnO3 nanoparticles leads to a noticeable change in conductivity behavior. The sample retains its overall insulator characteristic, with a typical thermal activation mechanism at high temperatures, but …
View article: Magneto-optical Properties of Reduced Titania Probed by First-principles Calculations: Polarons
Magneto-optical Properties of Reduced Titania Probed by First-principles Calculations: Polarons Open
The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay between localized electrons and structural distortions at …
View article: Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids Open
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within t…
View article: Publisher Correction: Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy
Publisher Correction: Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy Open
Figure 2 was a duplication of Figure 1.In addition, in Figure 1, panel (c), the label of the Y-axis 'Magnetization 2 [(emu/g) 2 ] × 10 3 ' was incorrectly given as 'Magnetization [(emu/g) 2 ] × 10 3 ' .
View article: Elastic Constants of Graphene-Based Cementitious Materials: A First-Principles Study on 14 Å Tobermorite-Reduced Graphene Oxide Nanocomposites
Elastic Constants of Graphene-Based Cementitious Materials: A First-Principles Study on 14 Å Tobermorite-Reduced Graphene Oxide Nanocomposites Open
View article: Magnetic order and magnetic anisotropy in two-dimensional ilmenenes
Magnetic order and magnetic anisotropy in two-dimensional ilmenenes Open
Iron ilmenene is a new two-dimensional material that has recently been exfoliated from the naturally occurring iron titanate found in ilmenite ore, a material that is abundant on the earth's surface.