Publications

Selected recent publications

  • V.L. Deringer, M.A. Caro, and G. Csányi; Machine Learning Interatomic Potentials as Emerging Tools for Materials Science. Adv. Mater., 1902765 (2019); Link to journal’s website.
  • M.A. Caro; Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials; Phys. Rev. B 100, 024112 (2019); Link to journal’s website. Open Access PDF from the arXiv.
  • M.A. Caro, V.L. Deringer, J. Koskinen, T. Laurila, and G. Csányi; Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon. Phys. Rev. Lett. 120, 166101 (2018); Link to journal’s website. Open Access PDF from the arXiv.

All peer-reviewed publications

Preprints

[These are under review elsewhere; feel free to send us feedback on these before they get published!]

  • Miguel A. Caro, Gábor Csányi, Tomi Laurila, and Volker L. Deringer; Machine-learning-driven simulated deposition of carbon films: from low-density to diamond-like amorphous carbon. arXiv:2006.09760. Open Access PDF from the arXiv.

2020

2019

  • A. Aarva, V.L. Deringer, S. Sainio, T. Laurila, and M.A. Caro; Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra. Chem. Mater. 31, 9243 (2019); Link to journal’s website. Open Access PDF from the publisher.
  • A. Aarva, V.L. Deringer, S. Sainio, T. Laurila, and M.A. Caro; Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra. Chem. Mater. 31, 9256 (2019); Link to journal’s website. Open Access PDF from the publisher.
  • D.S.P. Tanner, M.A. Caro, S. Schulz, and E.P. O’Reilly; Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals. Phys. Rev. B 100, 094112 (2019); Link to journal’s website. Open Access PDF from the arXiv.
  • V.L. Deringer, M.A. Caro, and G. Csányi; Machine Learning Interatomic Potentials as Emerging Tools for Materials Science; Adv. Mater., 1902765 (2019); Link to journal’s website.
  • M.A. Caro; Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys. Rev. B 100, 024112 (2019); Link to journal’s website. Open Access PDF from the arXiv.
  • T. Palomäki, M.A. Caro, N. Wester, S. Sainio, J. Etula, L.‐S. Johansson, J.G. Han, J. Koskinen, and T. Laurila.; Effect of Power Density on the Electrochemical Properties of Undoped Amorphous Carbon (a‐C) Thin Films. Electroanal. 31, 746 (2019); Link to journal’s website.
  • D.S.P. Tanner, M.A. Caro, S. Schulz, and E.P. O’Reilly; Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials; Phys. Rev. Materials 3, 013604 (2019). Link to journal’s website. Open Access PDF from the arXiv.

2018

  • M.A. Caro, A. Aarva, V.L. Deringer, G. Csányi, and T. Laurila; Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning; Chem. Mater. 30, 7446 (2018); Link to journal’s website. Open Access PDF from the publisher.
  • V.L. Deringer, M.A. Caro, R. Jana, A. Aarva, S.R. Elliott, T. Laurila, G. Csányi, and L. Pastewka; Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory; Chem. Mater. 30, 7438 (2018); Link to journal’s website.
  • M.A. Caro, V.L. Deringer, J. Koskinen, T. Laurila, and G. Csányi; Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon; Phys. Rev. Lett. 120, 166101 (2018); Link to journal’s website. Open Access PDF from the arXiv.

2017

  • M.A. Caro, O. Lopez-Acevedo, and T. Laurila; Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution; J. Chem. Theory Comput. 13, 3432 (2017). Link to journal’s website.
  • A. Aarva, T. Laurila, and M.A. Caro; Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study; J. Chem. Phys. 146, 234704 (2017). Link to journal’s website.
  • T. Laurila, S. Sainio, and M.A. Caro; Hybrid carbon based nanomaterials for electrochemical detection of biomolecules; Prog. Mater. Sci. 88, 499 (2017). Link to journal’s website.
  • T. Palomäki, N. Wester, M.A. Caro, S. Sainio, V. Protopopova, J. Koskinen, T. Laurila; Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thin films; Electrochim. acta 225, 1 (2017). Link to journal’s website.

2016

  • M.A. Caro, T. Laurila, and O. Lopez-Acevedo; Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations; J. Chem. Phys. 145, 244504 (2016). Link to journal’s website.
  • S. Schulz, D.S.P. Tanner, E.P. O’Reilly, M.A. Caro, F. Tang, J.T. Griffiths, F. Oehler, M.J. Kappers, R.A. Oliver, C.J. Humphreys, D. Sutherland, M.J. Davies and P. Dawson; Theoretical and experimental analysis of the photoluminescence and photoluminescence excitation spectroscopy spectra of m-plane InGaN/GaN quantum wells; Appl. Phys. Lett. 109, 223102 (2016). Link to journal’s website.
  • D.S.P. Tanner, M.A. Caro, E.P. O’Reilly, S. Schulz; Random alloy fluctuations and structural inhomogeneities in c-plane InxGa1-xN quantum wells: theory of ground and excited electron and hole states; RSC Advances 6, 64513 (2016). Link to journal’s website.
  • S. Sainio, D. Nordlund, M.A. Caro, R.P. Gandhiraman, J.E. Koehne, N. Wester, J. Koskinen, M. Meyyappan, and T. Laurila; 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; J. Phys. Chem. C 120, 829 (2016). Link to journal’s website.
  • D.P. Tanner, M.A. Caro, E.P. O’Reilly, and S. Schulz; 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; Phys. Stat. Sol. B 253, 853 (2016). Link to journal’s website.
  • S. Sainio, H. Jiang, M.A. Caro, J. Koehne, O. Lopez-Acevedo, J. Koskinen, M. Meyyappan, T. Laurila; Structural morphology of carbon nanofibers grown on different substrates; Carbon 98, 343 (2016). Link to journal’s website.

2015

  • S. Schulz, D.P. Tanner, E.P. O’Reilly, M.A. Caro, T.L. Martin, P.A.J. Bagot, M.P. Moody, F. Tang, J.T. Griffiths, F. Oehler, M.J. Kappers, R.A. Oliver, C.J. Humphreys, D. Sutherland, M.J. Davies, P. Dawson; Structural, electronic and optical properties of m-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory; Phys. Rev. B 92, 235419 (2015). Link to journal’s website.
  • M.A. Caro, S. Zhang, T. Riekkinen, M. Ylilammi, M.A. Moram, O. Lopez-Acevedo, J. Molarius, and T. Laurila; Piezoelectric coefficients and spontaneous polarization of ScAlN; J. Phys.: Condens. Matter 27, 245901 (2015). Link to journal’s website.
  • L. Espinosa Leal, A. Karpenko, M.A. Caro and O. Lopez-Acevedo; Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker functional for atoms; Phys. Chem. Chem. Phys. 17, 31463 (2015). Link to journal’s website.
  • S. Schulz, O. Marquardt, C. Coughlan, M.A. Caro, O. Brandt, and E.P. O’Reilly; Atomistic description of wave function localization effects in InxGa1-xN alloys and quantum wells; SPIE OPTO, 93570C (2015). Link to journal’s website.
  • V. Protopopova, N. Wester, M.A. Caro, P.G. Gabdullin, T. Palomäki, T. Laurila, and J. Koskinen; Ultrathin undoped tetrahedral amorphous carbon films: Thickness dependence of the electronic structure and implications to electrochemical behaviour; Phys. Chem. Chem. Phys. 17, 9020 (2015). Link to journal’s website.
  • M.A. Caro, S. Schulz, and E.P. O’Reilly; Origin of nonlinear piezoelectricity in III-V semiconductors: Internal strain and bond ionicity from hybrid-functional density functional theory; Phys. Rev. B 91, 075203 (2015). Link to journal’s website.
  • S. Schulz, M.A. Caro, C. Coughlan, and E.P. O’Reilly; Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells; Phys. Rev. B 91, 035439 (2015). Link to journal’s website.
  • M.A. Caro, J. Määttä, O. Lopez-Acevedo, and T. Laurila; Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment; J. Appl. Phys. 117, 034502 (2015). Link to journal’s website.
  • C. Coughlan, S. Schulz, M.A. Caro, and E.P. O’Reilly; Band gap bowing and optical polarization switching in Al1−xGaxN alloys; Phys. Stat. Sol. B 252, 879 (2015). Link to journal’s website.

2014

  • J. Lehtomäki, I. Makkonen, M.A. Caro, A. Harju, and O. Lopez-Acevedo; Orbital-free density functional theory implementation with the projector augmented-wave method; J. Chem. Phys. 141, 234102 (2014). Link to journal’s website.
  • M.A. Caro, R. Zoubkoff, O. Lopez-Acevedo, and T. Laurila; Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies; Carbon 77, 1168 (2014). Link to journal’s website. [See also Corrigendum, Carbon 82, 612 (2015).]
  • S. Schulz, M.A. Caro, and E.P. O’Reilly; Impact of cation-based localized electronic states on the conduction and valence band structure of Al1-xInxN alloys; Appl. Phys. Lett. 104, 172102 (2014). Link to journal’s website.
  • S. Schulz, M.A. Caro, and E. P. O’Reilly; Nonpolar GaN quantum dots: Impact of dot size and shape on the electron and hole wave function overlap; Phys. Stat. Sol. C 11, 762 (2014). Link to journal’s website.
  • N. Deepak, M.A. Caro, L. Keeney, M.E. Pemble, and R.W. Whatmore; Interesting Evidence for Template-Induced Ferroelectric Behavior in Ultra-Thin Titanium Dioxide Films Grown on (110) Neodymium Gallium Oxide Substrates; Adv. Funct. Mater. 24, 2844 (2014). Link to journal’s website.

2013

  • M.A. Caro, S. Schulz, and E. P. O’Reilly; Theory of local electric polarization and its relation to internal strain: Impact on polarization potential and electronic properties of group-III nitrides; Phys. Rev. B 88, 214103 (2013). Link to journal’s website.
  • S. Schulz, M.A. Caro, L.T. Tan, P.J. Parbrook, R.W. Martin, and E.P. O’Reilly; Composition-dependent band gap and band-edge bowing in AlInN: A combined theoretical and experimental study; Appl. Phys. Express 6, 121001 (2013). Link to journal’s website.
  • M.A. Caro, S. Schulz and E.P. O’Reilly; Comparison of stress and total energy methods for calculation of elastic properties of semiconductors; J. Phys.: Condens. Matter 25, 025803 (2013). Link to journal’s website.

2012

  • S. Schulz, M.A. Caro, and E.P. O’Reilly; Prediction of strong ground state electron and hole wave function spatial overlap in nonpolar GaN/AlN quantum dots; Appl. Phys. Lett. 101, 113107 (2012). Link to journal’s website.
  • M.A. Caro, S. Schulz, and E. P. O’Reilly; Hybrid functional study of the elastic and structural properties of wurtzite and zinc-blende group-III nitrides; Phys. Rev. B 86, 014117 (2012). Link to journal’s website. [See also Erratum, Phys. Rev. B 86 099901(E) (2012).]
  • M.A. Caro, S. Schulz, and E.P. O’Reilly; Effect of alloy fluctuations on the local polarization in nitride nanostructures; Phys. Stat. Sol. B 249, 526 (2012). Link to journal’s website.
  • S. Schulz, M.A. Caro, E.P. O’Reilly, and O. Marquardt; Piezoelectric properties of zinc blende quantum dots; Phys. Stat. Sol. B 249, 521 (2012). Link to journal’s website.
  • M.A. Caro, S. Schulz, S.B. Healy, and E.P. O’Reilly; Built‐in field control in nitride nanostructures operating in the UV; Phys. Stat. Sol. C 9, 838 (2012). Link to journal’s website.

2011

  • S. Schulz, M.A. Caro, E.P. O’Reilly, and O. Marquardt; Symmetry-adapted calculations of strain and polarization fields in (111)-oriented zinc-blende quantum dots; Phys. Rev. B 84, 125312 (2011). Link to journal’s website.
  • M.A. Caro, S. Schulz, S.B. Healy, and E.P. O’Reilly; Built-in field control in alloyed c-plane III-N quantum dots and wells; J. Appl. Phys. 109, 084110 (2011). Link to journal’s website.