arXiv subjects

Jose Mario Galicia Hernandez

Publications and source records attributed to Jose Mario Galicia Hernandez.

2 recordsLinked to original sources

arXiv2026

First-Principles Study of Two-Dimensional CeN: Interplay between Structural Stability, Electronic Structure, and Magnetism

In this work, the structural stability, and the electronic and magnetic properties of a novel CeN monolayer derived from the (111) surface of bulk rock salt CeN are investigated using first-principles calculations. Dimensional reduction produces substantial changes in the local atomic environment, decreasing the Ce-N coordination from sixfold in the bulk to threefold in the monolayer and shortening the Ce-N bond length, while preserving an essentially planar hexagonal structure. Moreover, the electronic and magnetic properties are significantly modified, which may be useful for practical applications. Both ferromagnetic (FM) and antiferromagnetic (AFM) configurations were investigated and found to be strongly bound, with the FM state slightly lower in energy. The magnetic moments are predominantly localized on the Ce atoms and mainly originated from the Ce 4f states. The electronic structure also exhibits a pronounced dependence on magnetic ordering, highlighting the connection between localized 4f states and the spin-dependent electronic properties of the system. In addition, the calculated elastic properties confirm the mechanical stability of the monolayer, while phonon calculations support its dynamical stability. Ab initio molecular dynamics simulations further indicate that the two-dimensional structure preserves its integrity under finite-temperature conditions. Overall, these results demonstrate that dimensional reduction significantly modifies the structural, electronic, and magnetic behavior of CeN without compromising the stability of the resulting two-dimensional lattice. The combination of structural robustness, localized Ce 4f magnetism, and spin-dependent electronic properties make the CeN monolayer an interesting system for further exploration in two-dimensional magnetism and spin-dependent applications.

cond-mat.mtrl-sci↗

arXiv2021

Self-energy corrected band-gap tuning induced by strain in the hexagonal boron phosphide monolayer

We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We analyzed the band-gap evolution as function of the deformation percentage, ranging from 1% to 8%. Results show that the system behaves as a direct band-gap semiconductor, with the valence band maximum and conduction band minimum located at the K point (1/3, 1/3, 0) of the Brillouin zone. This behavior is unchanged despite the strain application. The band gap underestimation, as computed within the standard DFT, was corrected by applying the G0W0 approach. Trends in the band-gap behavior are the same within both approaches: for low deformation percentages, the band-gap grows linearly with a small slope, and at higher values, it grows very slow with a tendency to achieve saturation. Therefore, the band-gap is less sensitive to tensile strain for deformations near 8%. The origin of this band gap behavior is explained in terms of the projected density of states and charge densities, and it can be attributed to Coulomb interactions, and charge redistributions due to the applied tensile strain. To study the carrier mobility, we computed the electron and hole effective masses, finding high mobility for both carriers. Finally, the stability analysis of each strained system includes the calculation of phonon spectra, to assure the dynamical stability, the computation of elastic constants to evaluate the mechanical stability, and cohesive energies for exploring the thermodynamical stability. Results indicate that the boron phosphide monolayer is stable under the calculated tensile strains.

cond-mat.mtrl-sci↗