Computational Material Science. University of Oviedo.

Specialized in the simulation of structural, magnetic and transport properties of advanced materials by means of electronic structure calculations that use ab-initio codes based on DFT (Density Functional Theory). Our input is relevant to the computational characterization and design of highly demanding materials with engineering applications by means of multiscale modelling techniques.


  • Members: Roberto Iglesias Pastrana, María Ángeles Cerdeira, Sergio Luis Palacios, Darío Fernández-Pello, Sergio García González.

Research lines:

  • Characterization and applications of magnetic materials, both experimental X-ray and neutron diffraction and magnetometric studies, and theoretically, by simulating their structural and magnetic properties using ab initio codes.
  • Characterization of structural, magnetic and transport properties of advanced materials with engineering applications in extreme conditions, both computational codes by applying DFT (Density Functional Theory), and experimental techniques using synchrotron radiation and neutron techniques.
  • New advanced materials with applications in energy industries of fusion and nuclear fission, automotive, aerospace and heavy industry.

Research projects:

  • "Desarrollo instrumental en técnicas de análisis directo de materiales y evaluación de estrategias en el tratamiento de datos" MICINN 10-MAT 2010-20921-CO2-02
  • "Materiales para HiPER-ESFRI planta de potencia por fusión laser (MATFUSLA)" MICINN
  • "Acción complementaria para proyectos de investigación fundamental no orientada 2011: IRRADIATION, CHARACTERIZATION AND MODELLING OF NEW MATERIALS FOR INERTIAL AND MAGNETIC FUSION (IMAGINE)" MICINN
  • "Desarrollo y caracterización de materiales nanoestructurados para operación bajo condiciones extremas en sistemas de generación de energía (NANO-EXTREM)" MINECO (PN de I+D+i 2008-2011, Subprograma de Proyectos de Investigación Fundamental)

Selection of recent publications (in the last 5 years):

  • "Ab initio studies on the magnetic phase stability of iron." R. Iglesias and S. L. Palacios. Acta Materialia, vol. 55, 5123-5127. (2007)
  • "Magnetic energy losses in field-quenched amorphous ribbons." V. Fal-Miyar, J. A. García, M. A. Cerdeira, M. Rivas, and M. Tejedor. Journal of non-crystalline solids, vol. 353, 905-907. (2007)
  • "Controlled self-organization of atom vacancies in monatomic gallium layers." Physical Review Letters, vol. 99, 116102. (2007)
  • "Magnetic and structural properties of Fe-Cr alloys". A. Froideval, R. Iglesias, M. Samaras, S. Schuppler, P. Nagel, D. Grolimund, M. Victoria, and W. Hoffelner. Physical Review Letters, vol. 99, 237201. (2007)
  • "The effect of slight plastic deformation on magnetic properties and giant magnetoimpedance of FeCoCrSiB amorphous ribbons". S. O. Volchkov, M. A. Cerdeira, V. V. Gubernatorov, E. I. Duhan, A. P. Potapov, and V. A. Lukshina. Chinese Physics Letters, vol. 24 (5), 1357-1360. (2007)
  • "Magnetoimpedance for biosensing for Fe3O4 nanoparticle intracelluar uptake evaluation". A. Kumar, S. Mohapatra, V. Fal Miyar, M. A. Cerdeira, J. A. Garcia, H. Shrikanth, J. Gass, and G. V. Kurlyandskaya. (2007)
  • "Low dimensional ferromagnetic objects with nanostructure forming part of the giant magnetoimpedance systems". G. V. Kurlyandskaya and M. A. Cerdeira. Book: Magnetism of the nanosystems based on rare earth or/and transition metals.(2008)
  • "Magnetic nanoparticles as a material for magnetic markers in biology and medicine". G. V. Kurlyandskaya and M. A. Cerdeira. Book: Magnetism of Rare Earth and 3d-Transition Metals based Nanosystems, Ed. By V. O. Vas’kovskiy, Editorial of Ural State University Ekaterinburg.(2008)
  • "Magnetic properties, giant magnetoimpedance and corrosion stability of FeCoCrSiB amorphous ribbons after small plastic deformation of different value". S. O. Volchkov, V. V. Gubernatorov, E. I. Duhan, A. P. Potapov, V. A. Lukshina, M. A. Cerdeira, and G. V. Kurlyandskaya. Physics of Metals and Metallography, vol. 106 (4), 357-363. (2008)
  • "Giant magnetoimpedance of electrochemically surface modified Co-based amorphous ribbons". V. Fal-Miyar, M.A. Cerdeira, and G. V. Kurlyandskaya. Book: IEEE Transactions Magnetics, vol 44(11), 4476-4479. (2008)
  • "Electrolyte influence on the anodic synthesis of TiO2 nanotube arrays". V. Vega, M. A. Cerdeira, V. M. Prida, D. Alberts, N. Bordel, R. Pereiro, F. Mera, S. García, M. Hernández-Vélez, and M. Vázquez. Journal of non-crystalline solids, vol. 353, 5233-5235. (2008)
  • "Application of synchrotron radiation techniques for modeling validation of advanced structural materials". A. Froideval, M. Samaras, R. Iglesias, M. Pouchon, J. Chen, D. Grolimund, J. Raabe, S. Schuppler, M. Victoria, and W. Hoffelner. Advanced Engineering Materials, vol. 11(6), 459-463.(2009)
  • "Initial stages of the contact between a metallic tip and carbon nanotubes". Physical Review Letters, vol. 102, 106801. C. González, J. Ortega, F. Flores, D. Martínez, and J. Gómez-Herrero.(2009)
  • "Mechanism of the Band Gap Opening across the Order-Disorder Transition of Si(111)-4x1-In". C. González, J. D. Guo, J. Ortega, F. Flores, and H. H. Weitering. Physical Review Letters, vol. 102, 115501. (2009)
  • "Giant Magnetoimpedance for Biosensing". G. V. Kurlyandskaya and M. A. Cerdeira. Book: Encyclopaedia of Nanoscience and Nanotechnology , 2nd Edition, American Scientific Publishers, vol. 15, 1-17. (2011)
  • "Forces and Currents in Carbon Nanostructures: Are we imaging atoms?". M. Ondracek, P. Pou, V. Rozsival, C. González, P. Jelinek, and R. Perez. Physical Review Letters, vol. 106, 176101. (2011)
  • "Charge injection through single and double Carbon bonds". G. Schull, Y. J. Dappe, C. González, H. Bulou, and R. Berndt. Nanoletters, vol. 11, 3142. (2011)
  • "Temperature dependence of asymmetric magnetization reversal caused by dipolar interactions in hard-soft magnetic Co-based ribbons". M. Rivas, J. A. García, M. A. Cerdeira. and J. C Martínez-García. Journal of Non-Crystalline Solids, vol. 358(2), 310-315. (2012)
  • "Improved STM Imaging by H-functionalized Metal Tips". J. I. Martínez, E. Abad, C. González, F. Flores, and J. Ortega. Physical Review Letters, vol. 108, 246102. (2012)
  • "Van der Waals interactions mediating the cohesion of fullerenes in graphene". M. Svec, P. Merino, Y. J. Dappe, C. González, E. Abad, P. Jelinek, and J. E. Martín-Gago. Physical Review B Rapid Communications, vol. 86, 121407(R). (2012)
  • "Stress-induced magnetic anisotropy in Fe.based nanocrystalline alloy with addition of 1 -5 at % Cr". V. A. Lukshina, N. V. Dimitrieva, M. A. Cerdeira, and A. P. Potapov. Jounal of Alloys and Compounds, vol. 536, S374-S376. (2012)
  • "Reversal of atomic contrast in scanning probe microscopy on (111) metal surfaces". M. Ondráček, C. González, and P. Jelinek. Journal of Physics Condensed Matter, vol. 24, 084003(1)-(7). (2012)
  • "FeCoNi electroplated wire based magnetoimpedance sensor". M. A. Cerdeira, P. Jantaratana, V. Vas´kovskiy, and G. Kurlyandskaya. Sensor Letters, vol. 11, 180-183. (2013)
  • "Atomistic molecular point of view for liquid lead and lithium in Nuclear Fusion technology". A. Fraile, S. Cuesta-López, R. Iglesias, A. Caro, and J. M. Perlado. Journal of Nuclear Materials, vol. 440, 98-103. (2013)
  • "Initial stages of helium bubble clustering in copper from first principles". C. González, D. Fernández-Pello, M. A. Cerdeira, S. L. Palacios, and R. Iglesias. Journal of Nuclear Materials. (2013)

© Advanced Materials, Nuclear Technology and Applied Nanotechnology Department. University of Burgos.

Authors: Santiago Cuesta López, Oscar Tapia Júdez, Ekhi Arroyo Fernández de Leceta.

Funding by Ministerio de Economía y Competitividad.

Reference: MAT2011-15800-E.