Alejandro Molina‐Sánchez
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View article: Magnon-phonon interactions from first principles
Magnon-phonon interactions from first principles Open
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport.…
View article: Light-matter interactions in layered materials and heterostructures: from moiré physics and magneto-optical effects to ultrafast dynamics and hybrid meta-photonics
Light-matter interactions in layered materials and heterostructures: from moiré physics and magneto-optical effects to ultrafast dynamics and hybrid meta-photonics Open
Layered two-dimensional (2D) materials have revolutionized how we approach light–matter interactions, offering unprecedented optical and electronic properties with the potential for vertical heterostructures and manipulation of spin–valley…
View article: Yambopy
Yambopy Open
Yambopy is a python package providing additional functionalities for both Quantum Espresso (QE) and Yambo. It deals with simulation data analysis and visualization (working directly with binary hdf5/netcdf databases) and workflow managing.…
View article: Magnons in chromium trihalides from \emph{ab initio} Bethe-Salpeter equation
Magnons in chromium trihalides from \emph{ab initio} Bethe-Salpeter equation Open
Chromium trihalides (CrX$_3$, with $\rm{X=I,Br,Cl}$) are layered ferromagnetic materials with rich physics and possible applications. Their structure consists of magnetic Cr atoms positioned between two layers of halide atoms. The choice o…
View article: Magnon-phonon interactions from first principles
Magnon-phonon interactions from first principles Open
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport.…
View article: Unveiling exciton formation: exploring the early stages in time, energy and momentum domain
Unveiling exciton formation: exploring the early stages in time, energy and momentum domain Open
Resolving the early-stage dynamics of exciton formation following non-resonant photoexcitation in time, energy, and momentum is quite challenging due to their inherently fast timescales and the proximity of the excitonic state to the botto…
View article: Light-matter interactions in layered materials and heterostructures: from moiré physics and magneto-optical effects to ultrafast dynamics and hybrid meta-photonics
Light-matter interactions in layered materials and heterostructures: from moiré physics and magneto-optical effects to ultrafast dynamics and hybrid meta-photonics Open
Layered two-dimensional (2D) materials have revolutionized how we approach light-matter interactions, offering unprecedented optical and electronic properties with the potential for vertical heterostructures and manipulation of spin-valley…
View article: Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes
Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes Open
The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital degr…
View article: Detection of a Coherent Excitonic State in the Layered Semiconductor BiI<sub>3</sub>
Detection of a Coherent Excitonic State in the Layered Semiconductor BiI<sub>3</sub> Open
The measurement and manipulation of the coherentdynamics of excitonic states constitute a forefront research challenge insemiconductor optics and quantum-coherence-based protocols foroptoelectronic technologies. Layered semiconductors have…
View article: Excitons in layered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>BiI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>: Effects of dimensionality and crystal anisotropy
Excitons in layered : Effects of dimensionality and crystal anisotropy Open
Wecarryoutadetailed theoretical study of the electronic and optical properties of bulk and monolayer bismuth triiodide (BiI3), a layered metal halide, using the ab initio GW+BSE scheme with a full spinorial formulation. Wediscuss in detail…
View article: Orthorhombic lead-free hybrid perovskite CH<sub>3</sub>NH<sub>3</sub>SnI<sub>3</sub> under strain: an <i>ab initio</i> study
Orthorhombic lead-free hybrid perovskite CH<sub>3</sub>NH<sub>3</sub>SnI<sub>3</sub> under strain: an <i>ab initio</i> study Open
We report a computational study where we explore the possibility of tuning the electronic properties of orthorhombic methylammonium tin iodide CH 3 NH 3 SnI 3 using strains.
View article: Broken-symmetry magnetic phases in two-dimensional triangulene crystals
Broken-symmetry magnetic phases in two-dimensional triangulene crystals Open
We provide a comprehensive theory of magnetic phases in two-dimensional triangulene crystals, using both Hubbard model and density functional theory (DFT) calculations. We consider centrosymmetric and noncentrosymmetric triangulene crystal…
View article: Beyond spin models in orbitally-degenerate open-shell nanographenes
Beyond spin models in orbitally-degenerate open-shell nanographenes Open
The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital degr…
View article: Detection of a coherent excitonic state in the layered semiconductor BiI$_{3}$
Detection of a coherent excitonic state in the layered semiconductor BiI$_{3}$ Open
The measurement and manipulation of the coherent dynamics of excitonic states constitute a forefront research challenge in semiconductor optics and in quantum coherence-based protocols for optoelectronic technologies. Layered semiconductor…
View article: Physics of excitons in layered BiI$_{3}$. Effects of dimensionality and crystal anisotropy
Physics of excitons in layered BiI$_{3}$. Effects of dimensionality and crystal anisotropy Open
We carry out a detailed theoretical study of the electronic and optical properties of bulk and monolayer bismuth triiodide (BiI$_{3}$), a layered metal halide, using the ab initio GW+BSE scheme with a full spinorial formulation. We discuss…
View article: Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe<sub>2</sub>
Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe<sub>2</sub> Open
The coupling of the electron system to lattice vibrations and their time-dependent control and detection provide unique insight into the nonequilibrium physics of semiconductors. Here, we investigate the ultrafast transient response of sem…
View article: Broken-symmetry magnetic phases in two-dimensional triangulene crystals
Broken-symmetry magnetic phases in two-dimensional triangulene crystals Open
We provide a comprehensive theory of magnetic phases in two-dimensional triangulene crystals, using both Hubbard model and density functional theory (DFT) calculations. We consider centrosymmetric and non-centrosymmetric triangulene crysta…
View article: Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe$_2$
Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe$_2$ Open
The coupling of the electron system to lattice vibrations and their time-dependent control and detection provides unique insight into the non-equilibrium physics of semiconductors. Here, we investigate the ultrafast transient response of s…
View article: Van der Waals Heteroepitaxy of GaSe and InSe, Quantum Wells, and Superlattices
Van der Waals Heteroepitaxy of GaSe and InSe, Quantum Wells, and Superlattices Open
Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine‐tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor heterost…
View article: Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr$_2$
Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr$_2$ Open
In this work we perform a detailed first-principles analysis of the electronic and optical properties of NiBr$_2$ within the state-of-the-art $GW$+BSE scheme to determine whether this system displays negative excitonic energies, which woul…
View article: Van Der Waals Heteroepitaxy of GaSe and InSe, Quantum Wells and Superlattices
Van Der Waals Heteroepitaxy of GaSe and InSe, Quantum Wells and Superlattices Open
Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine-tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor heterost…
View article: Pressure-induced metallization and robust superconductivity in pristine 1T-HfSe2
Pressure-induced metallization and robust superconductivity in pristine 1T-HfSe2 Open
View article: Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor
Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor Open
The coupling of excitons with atomic vibrations plays a pivotal role on the\nnonequilibrium optical properties of layered semiconductors. However,\naddressing the dynamical interaction between excitons and phonons represents a\nhard task b…
View article: Novel Polymorph of GaSe
Novel Polymorph of GaSe Open
2D GaSe is a semiconductor belonging to the group of post‐transition metal chalcogenides with great potential for advanced optoelectronic applications. The weak interlayer interaction in multilayer 2D materials allows the formation of seve…
View article: Electronic and magnetic properties of VOCl/FeOCl antiferromagnetic heterobilayers
Electronic and magnetic properties of VOCl/FeOCl antiferromagnetic heterobilayers Open
We study the electronic properties of the heterobilayer of vanadium and iron oxychlorides, VOCl and FeOCl, two layered air stable van der Waals insulating oxides with different types of antiferromagnetic order in bulk: VOCl monolayers are …
View article: Decoding the DC and optical conductivities of disordered MoS<sub>2</sub> films: an inverse problem
Decoding the DC and optical conductivities of disordered MoS<sub>2</sub> films: an inverse problem Open
To calculate the conductivity of a material having full knowledge of its composition is a reasonably simple task. To do the same in reverse, i.e. to find information about the composition of a device from its conductivity response alone, i…
View article: Inhomogeneous Broadening of Photoluminescence Spectra and Kinetics of Nanometer-Thick (Phenethylammonium)<sub>2</sub>PbI<sub>4</sub> Perovskite Thin Films: Implications for Optoelectronics
Inhomogeneous Broadening of Photoluminescence Spectra and Kinetics of Nanometer-Thick (Phenethylammonium)<sub>2</sub>PbI<sub>4</sub> Perovskite Thin Films: Implications for Optoelectronics Open
An outstanding potentiality of layered two-dimensional (2D) organic-inorganic hybrid perovskites (2DHPs) is in the development of solar cells, photodetectors, and light-emitting diodes. In 2DHPs, an exciton is localized in an atomically th…
View article: Photoinduced coherent modulation of an excitonic resonance via coupling with coherent optical phonons
Photoinduced coherent modulation of an excitonic resonance via coupling with coherent optical phonons Open
The coupling of excitons with atomic vibrations plays a pivotal role on the nonequilibrium optical properties of layered semiconductors. However, addressing the dynamical interaction between excitons and phonons represents a hard task both…
View article: Out-of-plane trion emission in monolayer WSe2 revealed by whispering gallery modes of dielectric microresonators
Out-of-plane trion emission in monolayer WSe2 revealed by whispering gallery modes of dielectric microresonators Open
The manipulation of light emitted by two-dimensional semiconductors grounds forthcoming technologies in the field of on-chip communications. However, these technologies require from the so elusive out-of-plane photon sources to achieve an …
View article: Phonons in MoSe2/WSe2 van der Waals heterobilayer
Phonons in MoSe2/WSe2 van der Waals heterobilayer Open
We report first-principles calculations of the structural and vibrational properties of the synthesized two-dimensional van der Waals heterostructures formed by single-layers dichalcogenides MoSe2 and WSe2. We show that, when combining the…