CabellosResearch Group

Area 04

Optical and electronic properties of materials

Linear and nonlinear optical response, band structure and thermoelectric properties of solids, surfaces and two-dimensional systems.

  • second-harmonic generation
  • band structure
  • nonlinear optics
  • thermoelectrics
Potassium chloride cells: (a) primitive cell, (b) supercell and (c) supercell with one copper atom replacing a potassium atom.
Pure and Cu-doped KCl cells used to compute unfolded bands and optical response. Fig. 1 from Castillo-Quevedo et al., Materials (2020). CC BY 4.0

A material’s response to light reveals its electronic structure and underpins applications in photonics, sensing and energy conversion. This line computes that response from first principles.

The work covers nonlinear optics, in particular second-harmonic generation (SHG) in semiconductors and two-dimensional bilayers, as well as band structures and linear optical spectra of doped solids. It also includes the electronic, magnetic and thermoelectric properties of new compounds.

Representative topics

  • Nonlocality effects on SHG in semiconductors.
  • SHG symmetry in moiré homobilayers.
  • Unfolded band structure and optical properties of copper-doped KCl.
  • Thermoelectric properties of Heusler alloys and nitrides.

Publications in this area

25 publications

  • José Luis Cabellos

    A Practical Derivation of Momentum Matrix Elements from ABINIT Wavefunctions

    Figshare (2026)Preprint

    doi:10.6084/m9.figshare.33456970

  • Angélica Marina López-Martínez, César Camas-Flores, Analila Luna-Valenzuela, César Castillo-Quevedo, José Luis Cabellos, Héber Vilchis-Bravo

    First-principles calculation of the optical spin injection in graphane and fluorographene

    npj Spintronics (2026)

    doi:10.1038/s44306-026-00153-z

  • César Castillo-Quevedo, Edgar Paredes-Sotelo, Peter L. Rodríguez-Kessler, Gerardo Martínez-Guajardo, José Luis Cabellos

    Unveiling AlSb as a Promising Zincblende Semiconductor for Visible-Light Shift-Current Generation

    arXiv (2026)Preprint

    PDFdoi:10.48550/arxiv.2606.15613

  • Edgar Paredes-Sotelo, Carmelo Encinas-Encinas, César Castillo-Quevedo, Tzarara López-Luke, Peter L. Rodríguez-Kessler, José Luis Cabellos

    First-principles calculations of shift-current response in III–V and II–VI zincblende semiconductors

    Optical and Quantum Electronics 58(8) (2026)

    PDFdoi:10.1007/s11082-026-08937-7

  • Luis Enrique Rosas-Hernandez, Jose Luis Cabellos, Angiolo Huamán, Bernardo Mendoza, Salvador Barraza-Lopez

    Insulating moiré homobilayers lack a threefold symmetric second-harmonic generation

    Physical Review Materials 8(11), 116203 (2024)

    doi:10.1103/PhysRevMaterials.8.116203

  • Sudeep Puri, Sneha Patel, Jose Luis Cabellos, Luis Enrique Rosas-Hernandez, Katlin Reynolds, Hugh O. H. Churchill, Salvador Barraza-Lopez, Bernardo S. Mendoza, Hiroyuki Nakamura

    Substrate Interference and Strain in the Second-Harmonic Generation from MoSe2 Monolayers

    Nano Letters (2024)

    doi:10.1021/acs.nanolett.4c03880

  • M. Hariharan, A. Vijay, Jose Luis Cabellos, Norah Algethami, S. Parthiban, R. D. Eithiraj

    Structural, electronic, magnetic, and thermoelectric properties of full-Heusler alloys A2CoS (A=Cu, Zn) for spintronic application via conceptual DFT study

    Journal of Physics and Chemistry of Solids 187, 111858 (2024)

    doi:10.1016/j.jpcs.2023.111858

  • José Luis Balan, José Aminadat Morato-Márquez, José Gilberto Torres-Torres, José Luis Cabellos, Filiberto Ortiz-Chi

    Structural and optical properties of the Agn–tyrosine complexes (n = 3−12): a density functional theory study

    Royal Society Open Science 10(12), 230908 (2023)

    doi:10.1098/rsos.230908

  • L. F. López-Vázquez, L. P. Ramírez-Rodríguez, A. Pérez-Rodríguez, R. Britto Hurtado, J. L. Cabellos, R. A. Vargas-Ortiz, A. Navarro-Badilla, Manuel A. Roldan, M. Cortez-Valadez

    Ultra-small gold particles via Citrus × sinensis: Theoretical and experimental SERS study

    Materials Science and Engineering: B 295, 116617 (2023)

    doi:10.1016/j.mseb.2023.116617

  • A. Vijay, M. Hariharan, Jose Luis Cabellos, R. D. Eithiraj

    Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations

    Chemical Physics 571, 111942 (2023)

    doi:10.1016/j.chemphys.2023.111942

  • Jose Luis Cabellos, César Castillo-Quevedo, Alvaro Posada-Amarillas

    Cu-Doped KCl Folded and Unfolded Band Structure and Optical Properties Studied by DFT Calculations

    Prime Archives in Material Science (2021)Chapter

    PDFdoi:10.37247/pams2ed.2.2021.23

  • César Castillo-Quevedo, Jose Luis Cabellos, Raul Aceves, Roberto Núñez-González, Alvaro Posada-Amarillas

    Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

    Materials 13(19), 4300 (2020)

    doi:10.3390/ma13194300

  • Roberto Núñez-González, R. Aceves, José Luis Cabellos, Alvaro Posada-Amarillas

    Effect of substitutional Cu atoms on the electronic and optical properties of KCl: A DFT approach

    Materials Today Communications 22, 100831 (2020)

    doi:10.1016/j.mtcomm.2019.100831

  • Bernardo S. Mendoza, J. L. Cabellos

    Optical spin injection at semiconductor surfaces

    Physical Review B 85(16), 165324 (2012)

    doi:10.1103/PhysRevB.85.165324

  • A. I. Shkrebtii, E. Heritage, P. McNelles, J. L. Cabellos, B. S. Mendoza

    Graphene and graphane functionalization with hydrogen: electronic and optical signatures

    physica status solidi (c) 9(6), 1378–1383 (2012)

    doi:10.1002/pssc.201100705

  • J. L. Cabellos, Bernardo S. Mendoza, A. I. Shkrebtii

    Optical coherent current control at surfaces: Theory of injection current

    Physical Review B 84(19), 195326 (2011)

    doi:10.1103/PhysRevB.84.195326

  • F. Gaspari, A. I. Shkrebtii, P. McNelles, J. L. Cabellos, B. S. Mendoza

    Partially Hydrogenated Graphene: Semiconductor Material with a Tunable Gap and Its Non-Destructive Optical Characterization

    MRS Proceedings 1362 (2011)Conference

    doi:10.1557/opl.2011.1035

  • A. I. Shkrebtii, J. Heron, J. L. Cabellos, N. Witkowski, O. Pluchery, B. S. Mendoza, Y. Borensztein

    Temperature Dependent Optical Response of Si(100): Theory vs. Experiment

    MRS Proceedings 1370 (2011)Conference

    doi:10.1557/opl.2011.1039

  • N. Arzate, R. A. Vázquez-Nava, J. L. Cabellos, R. Carriles, E. Castro-Camus, M. E. Figueroa-Delgadillo, B. S. Mendoza

    Optical absorption spectroscopy of one-dimensional silicon nanostructures

    Optics and Lasers in Engineering 49(6), 668–674 (2011)

    doi:10.1016/j.optlaseng.2010.12.007

  • Bernardo S. Mendoza, Cuauhtémoc Salazar, J. L. Cabellos

    Optical Spin Injection in Semiconductors

    Modern Physics Letters B 24(14), 1507–1522 (2010)

    doi:10.1142/S0217984910023980

  • José Luis Cabellos

    Optical response in semiconductors

    Centro de Investigaciones en Óptica (CIO) (2009)PhD thesis

  • José Luis Cabellos, C. Salazar, Bernardo S. Mendoza

    Stress-modulated optical spin injection in bulk Si and GaAs semiconductors

    Physical Review B 80(24), 245204 (2009)

    PDFdoi:10.1103/PhysRevB.80.245204

  • J. L. Cabellos, Bernardo S. Mendoza, M. A. Escobar, F. Nastos, J. E. Sipe

    Effects of nonlocality on second-harmonic generation in bulk semiconductors

    Physical Review B 80(15), 155205 (2009)

    doi:10.1103/PhysRevB.80.155205

  • Bernardo Mendoza Santoyo, José Luis Cabellos Quiroz, Tonatiuh Rangel Gordillo

    Tiniba: Programas para el cálculo en paralelo de respuestas ópticas en semiconductores usando un clúster de cómputo

    Registro INDAUTOR (México) (2009)Software

  • J. L. Cabellos, Bernardo S. Mendoza, F. Nastos, T. Rangel, N. Arzate, J. E. Sipe

    One-photon spin injection in semiconductor surfaces

    2008 Digest of the IEEE/LEOS Summer Topical Meetings, 3–4 (2008)Conference

    doi:10.1109/LEOSST.2008.4590460

See all publications

Other research areas

  • Cluster structure prediction

    Global-minimum searches on the potential energy surfaces of atomic and molecular clusters using evolutionary algorithms coupled to density functional theory.

  • Chemical bonding and aromaticity

    Design and analysis of species with unconventional bonding, such as planar hypercoordinate carbons, molecular stars and tubular boron motifs.