A5077993979- Metal and Thin Film Mechanics
- Boron and Carbon Nanomaterials Research
- ZnO doping and properties
- GaN-based semiconductor devices and materials
- MXene and MAX Phase Materials
- 2D Materials and Applications
- Graphene research and applications
- Ga2O3 and related materials
- Semiconductor materials and devices
- Transition Metal Oxide Nanomaterials
- Copper-based nanomaterials and applications
- Advanced Chemical Physics Studies
- Quantum Dots Synthesis And Properties
- Inorganic Chemistry and Materials
- Heusler alloys: electronic and magnetic properties
- Superconductivity in MgB2 and Alloys
- Iron-based superconductors research
- Physics of Superconductivity and Magnetism
- Multiferroics and related materials
- Rare-earth and actinide compounds
- Magnetic and transport properties of perovskites and related materials
- Electronic and Structural Properties of Oxides
- Catalysis and Oxidation Reactions
- Diamond and Carbon-based Materials Research
- Shape Memory Alloy Transformations
Universidad Nacional Autónoma de México
2014-2025
Institut Català de Nanociència i Nanotecnologia
2025
Universidad Autónoma de Baja California
2007-2022
Universidad Autónoma Monterrey
2016
Instituto Tecnológico de Tijuana
2005
Abstract Using first principles total energy calculations within the full‐potential linearized augmented plane wave (FP‐LAPW) method, we have investigated structural and electronic properties of Sc x Ga 1– N, with concentrations varying from 0% up to 100%. In particular studied relative stability several configurations N in wurtzite‐like structures (the ground state configuration GaN), or rocksalt‐like ScN). It is found that for less than ≈65%, favored structure a one, while greater...
We have carried out first-principles spin-polarized calculations in order to study the energetics and electronic structure of vanadium adsorption incorporation on $\text{GaN}(0001)\text{\ensuremath{-}}2\ifmmode\times\else\texttimes\fi{}2$ surface using density-functional theory within a plane-wave ultrasoft pseudopotential scheme. It was found that V atoms preferentially adsorb at T4 sites low high coverages (from 1/4 up 1 monolayer). In addition, calculating relative energy several...
We carried out first-principles spin-polarized calculations in order to study the adsorption and diffusion of 3d transition metal (TM = Ti, V, Cr, Mn, Fe, Co, Ni) atoms on a GaN(0001)- 2×2 surface using density functional theory within plane-wave ultrasoft pseudopotential scheme. The results show that, for Mn atoms, most stable sites are all at T4 site (the top N-surface atom), whereas Ni slightly prefer H3 hollow site. energies can vary significantly with different TM atoms. A comparative...
Poor electron-related cutting current in graphene-based field-effect transistors (FETs) can be solved by placing a graphene layer over hexagonal boron nitride (BN) substrate, as established Giovannetti et al. and other researchers. In order to produce high-quality results, this investigation uses 2 × cells (~2.27% mismatch), given that larger lead more favourable considerations regarding interactions on cell edges. case, the substrate-induced band gap is close 138 meV. addition, we propose...
Abstract In the present work, Cr 2 C and N MXenes are stacked to conform 2D heterostructures. The structural, electronic, magnetic properties were further investigated. Two stackings treated; first, on top of N, second, is C. most favorable configuration C/Cr with a vertical distance 2.35 Å. antiferromagnetic alignment evidences possible bias exchange effect. MXene preserves its ferromagnetic behavior changes layer polarization form bottom conserves intrinsic as antiparallel. Electronic...
Abstract Asymmetric Janus transition metal dichalcogenide MoSSe is a promising catalytic material due to the intrinsic in-plane dipole of its opposite faces. The atomic description structures observed by experimental techniques relevant tuning and optimizing surface reaction processes. Furthermore, experimentally triangular morphologies in suggest that an analysis chemical environment edges vital understand reactivity. Here we analyze size-shape stability among different structures-quantum-...
Using DFT calculations, we investigated the structural, electronic, and magnetic properties of Cr2N MXene functionalized with different oxygen concentrations. Our calculations show that pristine shows an antiferromagnetic (AFM) behavior; also, according to density states, is metallic, in agreement previous reports. We study changes electronic Cr2NOx 1 < x ≤ 2; all cases, O occupies H3 site; range 0.25 0.75, system acquires half-metallic ferrimagnetic alignments. In 1.75, returns be metallic;...
In this work, we demonstrate, through first-principles calculations, the existence of a new family copper-based MXenes. These add up structures to previously reported universe and span interest such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, so on. First, propose MXene-like structures: Cu
Ab initio calculations have been carried out on the 1,3,5,7- and 1,2,4,7-tetraene configurations of cyclooctatetraenyl radical at UHF, ROHF, MCSCF, ROCISD, QCISD, CCSD(T) levels theory with 6-311G(d,p) cc-pVDZ basis sets. Although spin contamination is present, ROCISD support energies obtained from less intensive, UHF-based coupled cluster over MCSCF analysis π-electron orbitals. The 1,3,5,7-form a local minimum levels, higher in energy than resonance-stabilized 1,2,4,7-form by 10−13 kJ/mol,...
First-principles calculations of the energetic and magnetic properties Fe incorporation in various sites on clean Ga-bilayer GaN(0001) surfaces are presented. Employing a thermodynamic approach, calculated formation energies demonstrate characteristic features structural stability magnetism incorporated depending growth condition. It is found that N-rich conditions produce greater magnetization compared to Ga-rich attributed interface FeN layers surface. In addition, for terminated surface...