PhD Miguel A. Caro

Academy Postdoctoral Researcher, Postdoctoral Researcher

Research outputs

  1. 2019
  2. Published

    Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials

    Caro, M. A., 30 Jul 2019, In : Physical Review B. 100, 2, 11 p., 024112.

    Research output: Contribution to journalArticleScientificpeer-review

  3. Published

    Effect of Power Density on the Electrochemical Properties of Undoped Amorphous Carbon (a-C) Thin Films

    Palomäki, T., Caro, M. A., Wester, N., Sainio, S., Etula, J., Johansson, L. S., Han, J. G., Koskinen, J. & Laurila, T., 1 Apr 2019, In : ELECTROANALYSIS. 31, 4, p. 746-755 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  4. Published

    Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials

    Tanner, D. S. P., Caro, M. A., Schulz, S. & O'Reilly, E. P., 10 Jan 2019, In : Physical Review Materials. 3, 1, 14 p., 013604.

    Research output: Contribution to journalArticleScientificpeer-review

  5. 2018
  6. Published

    Data-driven electronic structure calculations in semiconductor nanostructures-beyond the eight-band k · p formalism

    Marquardt, O., Mathe, P., Koprucki, T., Caro, M. A. & Willatzen, M., 7 Dec 2018, Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018. Piprek, J. & Djurisic, A. B. (eds.). Vol. 2018-November. p. 55-56 2 p. 8570274. (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices).

    Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

  7. Published

    Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory

    Deringer, V. L., Caro, M. A., Jana, R., Aarva, A., Elliott, S. R., Laurila, T., Csányi, G. & Pastewka, L., 2018, In : Chemistry of Materials. 30, 21, p. 7438–7445 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  8. Published

    Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon

    Caro, M. A., Deringer, V. L., Koskinen, J., Laurila, T. & Csányi, G., 2018, In : Physical Review Letters. 120, 16, 6 p., 166101.

    Research output: Contribution to journalArticleScientificpeer-review

  9. Published

    Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning

    Caro, M. A., Aarva, A., Deringer, V. L., Csányi, G. & Laurila, T., 2018, In : Chemistry of Materials. 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  10. 2017
  11. Published

    Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study

    Aarva, A., Laurila, T. & Caro, M. A., 21 Jun 2017, In : Journal of Chemical Physics. 146, 23, 234704.

    Research output: Contribution to journalArticleScientificpeer-review

  12. Published

    Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thins films

    Palomäki, T., Wester, N., Caro, M. A., Sainio, S., Protopopova, V., Koskinen, J. & Laurila, T., 2017, In : Electrochimica Acta. 225, p. 1-10 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  13. Published

    Hybrid carbon based nanomaterials for electrochemical detection of biomolecules

    Laurila, T., Sainio, S. & Caro, M. A., 2017, In : Progress in Materials Science. 88, p. 499-594 96 p.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  14. Published
  15. 2016
  16. Published

    Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

    Caro, M. A., Laurila, T. & Lopez-Acevedo, O., 28 Dec 2016, In : Journal of Chemical Physics. 145, 24, 244504.

    Research output: Contribution to journalArticleScientificpeer-review

  17. Published

    Theoretical and experimental analysis of the photoluminescence and photoluminescence excitation spectroscopy spectra of m-plane InGaN/GaN quantum wells

    Schulz, S., Tanner, D. S. P., O'Reilly, E. P., Caro, M. A., Tang, F., Griffiths, J. T., Oehler, F., Kappers, M. J., Oliver, R. A., Humphreys, C. J. & 3 othersSutherland, D., Davies, M. J. & Dawson, P., 28 Nov 2016, In : Applied Physics Letters. 109, 22, 223102.

    Research output: Contribution to journalArticleScientificpeer-review

  18. Published

    Atomistic analysis of the electronic structure of m-plane InGaN/GaN quantum wells: Carrier localization effects in ground and excited states due to random alloy fluctuations

    Tanner, D. P., O'Reilly, E. P., Caro, M. A. & Schulz, S., May 2016, In : PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS. 253, 5, p. 853-860 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  19. Published

    Correlation between sp3-to-sp2 Ratio and Surface Oxygen Functionalities in Tetrahedral Amorphous Carbon (ta-C) Thin Film Electrodes and Implications of Their Electrochemical Properties

    Sainio, S., Nordlund, D., Caro, M. A., Gandhiraman, R., Koehne, J., Wester, N., Koskinen, J., Meyyappan, M. & Laurila, T., 1 Apr 2016, In : Journal of Physical Chemistry C. 120, 15, p. 8298-8304 7 p.

    Research output: Contribution to journalArticleScientificpeer-review

  20. Published

    Random alloy fluctuations and structural inhomogeneities in: C -plane InxGa1- xN quantum wells: Theory of ground and excited electron and hole states

    Tanner, D. S. P., Caro, M. A., O'Reilly, E. P. & Schulz, S., 2016, In : RSC Advances. 6, 69, p. 64513-64530 18 p.

    Research output: Contribution to journalArticleScientificpeer-review

  21. Published

    Structural morphology of carbon nanofibers grown on different substrates

    Sainio, S., Jiang, H., Caro, M. A., Koehne, J., Lopez-Acevedo, O., Koskinen, J., Meyyappan, M. & Laurila, T., 2016, In : Carbon. 98, 12, p. 343-351

    Research output: Contribution to journalArticleScientificpeer-review

  22. 2015
  23. Published

    Erratum: Piezoelectric coefficients and spontaneous polarization of ScAlN (Journal of Physics: Condensed Matter (2015) 27 (245901))

    Caro, M. A., Zhang, S., Ylilammi, M., Riekkinen, T., Moram, M. A., Lopez-Acevedo, O., Molarius, J. & Laurila, T., 15 Jul 2015, 1 p.

    Research output: Other contributionScientificpeer-review

  24. Published

    Piezoelectric coefficients and spontaneous polarization of ScAlN

    Caro, M., Zhang, S., Riekkinen, T., Ylilammi, M., Moram, M. A., Lopez-Acevedo, O., Molarius, J. & Laurila, T., 24 Jun 2015, In : Journal of physics: Condensed matter. 27, 24, 245901.

    Research output: Contribution to journalArticleScientificpeer-review

  25. Published

    Impact of random composition fluctuations on electron and hole states in InAlN and InGaN alloys

    O'Reilly, E. P., Schulz, S., Tanner, D., Coughlan, C. & Caro, M. A., 10 May 2015, 15th International Conference on Numerical Simulation of Optoelectronic Devices: NUSOD 2015. Vol. 2015-May. p. 111-112 2 p. 7292847. (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices).

    Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

  26. Published

    Band gap bowing and optical polarization switching in Al1-xGaxN alloys

    Coughlan, C., Schulz, S., Caro, M. A. & O'Reilly, E. P., 1 May 2015, In : PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS. 252, 5, p. 879-884 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  27. Published
  28. Published

    Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells

    Schulz, S., Caro, M. A., Coughlan, C. & "O'Reilly", E. P., 2015, In : Physical Review B. 91, 3, p. 1-12 035439.

    Research output: Contribution to journalArticleScientificpeer-review

  29. Published

    Atomistic description of wave function localization effects in In(x)Ga(1-x)N alloys and quantum wells

    Schulz, S., Marquardt, O., Coughlan, C., Caro, M. A., Brandt, O. & "O'Reilly", E. P., 2015, In : Proceedings of SPIE - The International Society for Optical Engineering. 9357, p. 93570

    Research output: Contribution to journalArticleScientificpeer-review

  30. Published

    Effects of local composition fluctuations in nitride alloys: Piezoelectric and electronic properties

    Caro, M., Schulz, S., Zhang, S., Laurila, T. & "O'Reilly", E., 2015, ICDS 2015 28th International Conference on Defects in Semiconductors, July 27 - 31, 2015, Espo, Finland.

    Research output: Chapter in Book/Report/Conference proceedingConference contributionProfessional

  31. Published

    Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

    Caro, M. A., Määttä, J., Lopez-Acevedo, O. & Laurila, T., 2015, In : Journal of Applied Physics. 117, 3, p. 034502

    Research output: Contribution to journalArticleScientificpeer-review

  32. Published

    Energy band alignment at amorphous carbon/water interfaces

    Caro, M., Määttä, J., Lopez-Acevedo, O. & Laurila, T., 2015, Psi-K-conference, September 6-10, 2015, San Sebastian, Spain.

    Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

  33. Published
  34. Published

    Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atoms

    Espinosa Leal, L. A., Karpenko, A., Caro, M. A. & Lopez-Acevedo, O., 2015, In : Physical Chemistry Chemical Physics. 17, 47, p. 31463-31471

    Research output: Contribution to journalArticleScientificpeer-review

  35. Published

    Origin of nonlinear piezoelectricity in III-V semiconductors: Internal strain and bond ionicity from hybrid-functional density functional theory

    Caro, M. A., Schulz, S. & "O'Reilly", E. P., 2015, In : Physical Review B. 91, 7, p. 1-9 075203.

    Research output: Contribution to journalArticleScientificpeer-review

  36. Published

    Structural, electronic, and optical properties of m-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory

    Schulz, S., Tanner, D. P., O'Reilly, E. P., Caro, M. A., Martin, T. L., Bagot, P. A. J., Moody, M. P., Tang, F., Griffiths, J. T., Oehler, F. & 6 othersKappers, M. J., Oliver, R. A., Humphreys, C. J., Sutherland, D., Davies, M. J. & Dawson, P., 2015, In : Physical Review B. 92, 23, p. 1-12 235419.

    Research output: Contribution to journalArticleScientificpeer-review

  37. Published

    Ultrathin undoped tetrahedral amorphous carbon films: thickness dependence of electronic structure and implications to electrochemical behavior

    Protopopova, V. S., Wester, N., Caro, M. A., Gabdullin, P. G., Palomäki, T., Laurila, T. & Koskinen, J., 2015, In : Physical Chemistry Chemical Physics. 17, 14, p. 9020-9031 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  38. 2014
  39. Published

    Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies

    Caro, M. A., Zoubkoff, R., Lopez-Acevedo, O. & Laurila, T., Oct 2014, In : Carbon. 77, p. 1168-1182 15 p.

    Research output: Contribution to journalArticleScientificpeer-review

  40. Published

    Impact of cation-based localized electronic states on the conduction and valence band structure of Al1-xInxN alloys

    Schulz, S., Caro, M. A. & O'Reilly, E. P., 28 Apr 2014, In : Applied Physics Letters. 104, 17, 172102.

    Research output: Contribution to journalArticleScientificpeer-review

  41. Published

    Nonpolar GaN quantum dots: Impact of dot size and shape on the electron and hole wave function overlap

    Schulz, S., Caro, M. A. & O'Reilly, E. P., 2014, In : PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS. 11, 3-4, p. 762-765 4 p.

    Research output: Contribution to journalArticleScientificpeer-review

  42. Published

    Orbital-free density functional theory implementation with the projector augmented-wave method

    Lehtomäki, J., Makkonen, I., Caro, M. A., Harju, A. & Lopez-Acevedo, O., 2014, In : Journal of Chemical Physics. 141

    Research output: Contribution to journalArticleScientificpeer-review

  43. 2013
  44. Published

    Theory of local electric polarization and its relation to internal strain: Impact on polarization potential and electronic properties of group-III nitrides

    Caro, M. A., Schulz, S. & O'Reilly, E. P., 3 Dec 2013, In : Physical Review B. 88, 21, p. 1-22 214103.

    Research output: Contribution to journalArticleScientificpeer-review

  45. Published

    Composition-dependent band gap and band-edge bowing in AIInN: A combined theoretical and experimental study

    Schulz, S., Caro, M. A., Tan, L. T., Parbrook, P. J., Martin, R. W. & O'Reilly, E. P., Dec 2013, In : APPLIED PHYSICS EXPRESS. 6, 12, 121001.

    Research output: Contribution to journalArticleScientificpeer-review

  46. Published

    Comparison of stress and total energy methods for calculation of elastic properties of semiconductors

    Caro, M. A., Schulz, S. & O'Reilly, E. P., 16 Jan 2013, In : Journal of physics: Condensed matter. 25, 2, p. 1-13 025803.

    Research output: Contribution to journalArticleScientificpeer-review

  47. 2012
  48. Published

    Erratum: Hybrid functional study of the elastic and structural properties of wurtzite and zinc-blende group-III nitrides (Physical Review B 86, 099901 (2012)

    Caro, M. A., Schulz, S. & O'Reilly, E. P., 24 Sep 2012, American Physical Society.

    Research output: Other contributionScientificpeer-review

  49. Published

    Prediction of strong ground state electron and hole wave function spatial overlap in nonpolar GaN/AlN quantum dots

    Schulz, S., Caro, M. A. & Oreilly, E. P., 10 Sep 2012, In : Applied Physics Letters. 101, 11, p. 1-4 113107.

    Research output: Contribution to journalArticleScientificpeer-review

  50. Published

    Hybrid functional study of the elastic and structural properties of wurtzite and zinc-blende group-III nitrides

    Caro, M. A., Schulz, S. & O'Reilly, E. P., 30 Jul 2012, In : Physical Review B. 86, 1, p. 1-4 014117.

    Research output: Contribution to journalArticleScientificpeer-review

  51. Published

    Built-in field control in nitride nanostructures operating in the UV

    Caro, M. A., Schulz, S., Healy, S. B. & O'Reilly, E. P., Mar 2012, In : PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS. 9, 3-4, p. 838-841 4 p.

    Research output: Contribution to journalArticleScientificpeer-review

  52. Published

    Effect of alloy fluctuations on the local polarization in nitride nanostructures

    Caro, M. A., Schulz, S. & O'Reilly, E. P., Mar 2012, In : PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS. 249, 3, p. 526-530 5 p.

    Research output: Contribution to journalArticleScientificpeer-review

  53. Published

    Piezoelectric properties of zinc blende quantum dots

    Schulz, S., Caro, M. A., O'Reilly, E. P. & Marquardt, O., Mar 2012, In : PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS. 249, 3, p. 521-525 5 p.

    Research output: Contribution to journalArticleScientificpeer-review

  54. 2011
  55. Published

    Symmetry-adapted calculations of strain and polarization fields in (111)-oriented zinc-blende quantum dots

    Schulz, S., Caro, M. A., O'Reilly, E. P. & Marquardt, O., 13 Sep 2011, In : Physical Review B. 84, 12, p. 1-14 125312.

    Research output: Contribution to journalArticleScientificpeer-review

  56. Published

    Built-in field control in alloyed c-plane III-N quantum dots and wells

    Caro, M. A., Schulz, S., Healy, S. B. & O'Reilly, E. P., 15 Apr 2011, In : Journal of Applied Physics. 109, 8, p. 1-10 084110.

    Research output: Contribution to journalArticleScientificpeer-review

ID: 44880