Publications

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This is a complete list of all my publications to date, either as first or collaborating author, including peer-reviewed and conference papers. A better way to access this information for the peer-reviewed papers is through my Google Scholar profile or my RESEARCHERID profile. A list of papers currently under review, but available on the arXiv, can also be found here. Non peer-reviewed articles, which can be technical work or otherwise work not subject to publication in a traditional journal but still useful, are also listed below.

Contents

Peer-reviewed articles

arXiv preprints (under review elsewhere)

2017

Tomi Laurila, Sami Sainio, Miguel Caro;
Hybrid carbon based nanomaterials for electrochemical detection of biomolecules;
Prog. Mater. Sci. 88, 499 (2017).

Tommi Palomäki, Niklas Wester, Miguel A. Caro, Sami Sainio, Vera Protopopova, Jari Koskinen, Tomi Laurila;
Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thin films;
Electrochim. acta 225, 1 (2017).

2016

Miguel A. Caro, Tomi Laurila, and Olga Lopez-Acevedo;
Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations;
J. Chem. Phys. 145, 244504 (2016).

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).

Daniel S. P. Tanner, Miguel A. Caro, Eoin P. O'Reilly, Stefan 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).

Sami Sainio, Dennis Nordlund, Miguel A. Caro, Ram P. Gandhiraman, Jessica E. Koehne, Niklas Wester, Jari Koskinen, M. Meyyappan, and Tomi 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).

Daniel P. Tanner, Miguel A. Caro, Eoin P. O'Reilly and Stefan 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).

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).

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).

Miguel A Caro, Siyuan Zhang, Tommi Riekkinen, Markku Ylilammi, Michelle A Moram, Olga Lopez-Acevedo, Jyrki Molarius and Tomi Laurila;
Piezoelectric coefficients and spontaneous polarization of ScAlN;
J. Phys.: Condens. Matter 27, 245901 (2015).
IOP introduced typos in this paper, you can download a typo-free copy here.

Leonardo Espinosa Leal, Alexander Karpenko, Miguel A. Caro and Olga Lopez-Acevedo;
Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker functional for atoms;
Phys. Chem. Chem. Phys. 17, 31463 (2015).

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).

Vera Protopopova, Niklas Wester, Miguel A. Caro, Pavel G. Gabdullin, Tommi Palomäki, Tomi Laurila and Jari 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).

Miguel A. Caro, Stefan Schulz, and Eoin 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).

Stefan Schulz, Miguel A. Caro, Conor Coughlan, and Eoin 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).

Miguel A. Caro, Jukka Määttä, Olga Lopez-Acevedo and Tomi Laurila;
Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment;
J. Appl. Phys. 117, 034502 (2015).

Conor Coughlan, Stefan Schulz, Miguel A. Caro, and Eoin P. O'Reilly;
Band gap bowing and optical polarization switching in Al1−xGaxN alloys;
Phys. Stat. Sol. B 252, 879 (2015).

2014

Jouko Lehtomäki, Ilja Makkonen, Miguel A. Caro, Ari Harju, and Olga Lopez-Acevedo;
Orbital-free density functional theory implementation with the projector augmented-wave method;
J. Chem. Phys. 141, 234102 (2014).

Miguel A. Caro, Rémi Zoubkoff, Olga Lopez-Acevedo, and Tomi Laurila;
Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies;
Carbon 77, 1168 (2014).
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).

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).

Nitin Deepak, Miguel A. Caro, Lynette Keeney, Martyn E. Pemble, and Roger 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).

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).

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).

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).

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).

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).
See also Erratum, Phys. Rev. B 86 099901(E) (2012).

Miguel A. Caro, Stefan Schulz, and Eoin P. O'Reilly;
Effect of alloy fluctuations on the local polarization in nitride nanostructures;
Phys. Stat. Sol. B 249, 526 (2012).

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).

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).

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).

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).

Non peer-reviewed papers

2017

Miguel A. Caro;
Parametrization of the Tkatchenko-Scheffler dispersion correction scheme for popular exchange-correlation density functionals: effect on the description of liquid water;
arXiv preprint: arXiv:1704.00761

Miguel A. Caro;
Solvation shells and radial distribution functions of transition metal complexes in aqueous solution: results from ab initio molecular dynamics;
Zenodo: 10.5281/zenodo.437120.

2015

Miguel A. Caro and Olga Lopez-Acevedo;
How to run orbital-free DFT calculations with GPAW;
Zenodo: 10.5281/zenodo.17806.

2014

Miguel A. Caro;
Extended scheme for the projection of material tensors of arbitrary symmetry onto a higher symmetry tensor;
arXiv preprint: arXiv:1408.1219.

Conference talks

Presenting author's name is underscored.

2016

Miguel A. Caro and Tomi Laurila;
Amorphous carbon as a versatile semiconductor material for analytical electrochemistry;
Euro-TMCS II, December 7th-9th 2016, Cork, Ireland.

Miguel A. Caro, Jouko Lehtomäki, Tomi Laurila and Olga Lopez-Acevedo;
A flexible implementation of the 2PT method for calculating thermodynamic properties from molecular dynamics simulations;
GPAW Users and Developers Meeting, June 7th-10th 2016, Jyväskylä, Finland.

Miguel A. Caro, Tomi Laurila and Olga Lopez-Acevedo (invited);
Improving the accuracy of DFT modeling of electrochemistry;
ACS Meeting, February 14th 2016, San Diego, United States.

2015

Eoin O’Reilly, Miguel Caro, Stefan Schulz;
Multiscale approach to treating random alloy effects in III-N nanostructures;
Psi-K 2015, September 7th - 10th 2015, San Sebastian, Spain.

Miguel A. Caro, Stefan Schulz, Siyuan Zhang, Tomi Laurila, and Eoin P. O'Reilly;
Effects of local composition fluctuations in nitride alloys: Piezoelectric and electronic properties;
28th International Conference on Defects in Semiconductors, July 27th - 31st 2015, Espoo, Finland.

Jouko Lehtomäki, Ilja Makkonen, Miguel A. Caro, Ari Harju, and Olga Lopez-Acevedo;
Orbital-free density functional theory implementation within the projector-augmented wave method:
Numerical Methods in Quantum Chemistry, January 11th - 15th 2015, on board MS Midnatsol from Tromsø to Kirnekes, Norway.

2014

S. Schulz, M. A. Caro and E. P. O'Reilly;
Impact of alloy fluctuations on the electronic and optical properties of InAlN and InGaN systems: Insights from atomistic calculations;
International Workshop on Nitride Semiconductors 2014 (IWN 2014), August 24th - 29th 2014, Wrocław, Poland.

S. Schulz, M. A. Caro and E. P. O'Reilly;
Impact of Localized States on the Electronic Properties of AlInN Alloys;
32nd International Conference on the Physics of Semiconductors, August 10th - 15th 2014, Austin, Texas, USA.

2013

Stefan Schulz, Miguel A. Caro, and Eoin P. O'Reilly;
Microscopic description of the impact of alloy fluctuations on electronic and optical properties of c-plane InGaN/GaN QWs;
10th International Conference on Nitride Semiconductors (ICNS10), August 25th - 30th 2013, Washington DC, USA.

M. A. Caro, S. Schulz, and E. P. O'Reilly;
Direct relation between internal strain and piezoelectric response of ordered and disordered III-N crystal structures;
UK Semiconductors 2013, July 3rd - 4th 2013, Sheffield, UK.

2012

S Schulz, M. A. Caro, and E. P. O'Reilly;
Control and Engineering of Spontaneous and Piezoelectric Polarisation in Nitride-based Nanostructures (invited);
International Conference on Metallurgical Coatings and Thin Films, Apr. 23rd - 27th 2012, San Diego, CA, USA.

M. A. Caro, S. Schulz, and E. P. O'Reilly;
Effect of the local polarization in nitride nanostructures;
TMCS III, Jan. 18th - 20th 2012, Leeds, UK.

S Schulz, M. A. Caro, and E. P. O'Reilly;
Polarization switching in semipolar InGaN/GaN quantum wells: The role of the deformation potentials;
UKNC Annual Meeting 2012, Jan. 4th - 5th 2012, Bath, UK.

2011

M. A. Caro, S. Schulz, and E. P. O'Reilly;
Effect of alloy fluctuations on the local polarization in nitride nanostructures;
Photonics Ireland 2011, Sept. 7th - 9th 2011, Malahide, Ireland.

M. A. Caro, S. Schulz, and E. P. O'Reilly;
Effect of alloy fluctuations on the local polarization in nitride nanostructures;
ICNS9, July 10th - 15th, Glasgow, UK.

2010

M. A. Caro, S. Schulz, S. B. Healy and E. P. O'Reilly;
Nitride alloys: Study of nonlinearities in structural and elastic properties using an interatomic potential model;
UK Semiconductors 2010, July 7th - 8th 2010, Sheffield, UK.

M. A. Caro, S. Schulz, S. B. Healy and E. P. O'Reilly;
Built-in field control in wurtzite III-N QDs and QWs;
UKNC Annual Meeting 2010, Jan. 12th - 13th 2010, Cork, Ireland.

Conference posters

2016

Miguel A. Caro;
Configurational effects on the piezoelectricity of semiconductor alloys: the case of ScAlN;
Euro-TMCS II, December 7th-9th 2016, Cork, Ireland.


2015

Miguel A. Caro, Jukka Määttä, Olga Lopez-Acevedo, Tomi Laurila;
Energy band alignment at amorphous carbon/water interfaces;
Psi-K 2015, September 7th - 10th 2015, San Sebastian, Spain.

Miguel A. Caro, Siyuan Zhang, Tomi Laurila, Olga Lopez-Acevedo;
Configurational effects on the piezoelectric properties of ScAlN;
Psi-K 2015, September 7th - 10th 2015, San Sebastian, Spain.

Jouko Lehtomäki, Ilja Makkonen, Miguel A. Caro, Ari Harju, and Olga Lopez-Acevedo;
Orbital-free density functional theory implementation within the projector-augmented wave method:
Fundamental Aspects of DFT, January 8th - 10th 2015, Oslo, Norway.

2013

Miguel A. Caro, Stefan Schulz, and Eoin P. O'Reilly;
Role of internal strain on the electromechanical properties of wurtzite witrides: the local piezoelectric tensor;
10th International Conference on Nitride Semiconductors (ICNS10), August 25th - 30th 2013, Washington DC, USA.

Stefan Schulz, Lay-Theng Tan, Miguel A. Caro, Peter J. Parbrook, Robert W. Martin, and Eoin P. O'Reilly;
Theoretical and experimental analysis of the band gap bowing in AlInN;
10th International Conference on Nitride Semiconductors (ICNS10), August 25th - 30th 2013, Washington DC, USA.

Stefan Schulz, Miguel A. Caro, and Eoin P. O'Reilly;
Impact of QD shape and Coulomb interaction on the electronic and optical properties of a-plane GaN/AIN QDs;
10th International Conference on Nitride Semiconductors (ICNS10), August 25th - 30th 2013, Washington DC, USA.

M. A. Caro, S. Schulz, and E. P. O'Reilly;
Comparison of stress and total energy methods for the calculation of elastic properties of semiconductors;
16th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Jan. 10th - 12th 2013, Trieste, Italy.

2012

Thomas C. Sadler, Elaine Taylor, Zhiheng Quan, Miguel Caro, Haoning Li, Michele A. Conroy, Vitaly Zubialevich, Robert W. Martin, and Peter J. Parbrook;
Flip Chip Ultraviolet Light Emitting Diodes Utilising Polarisation Matched InAlN/AlGaN MQWs;
IWN2012, Oct. 14th - 19th 2012, Sapporo, Japan.

S. Schulz, O. Marquardt, M. A. Caro, and E. P. O'Reilly;
Electronic properties of site-controlled (111)-oriented InGaAs quantum dots: A symmetry adjusted approach;
Quantum Dot 2012 Conference, May 13th - 18th 2012, Santa Fe, NM, USA.

2011

M. A. Caro, S. Schulz, S. B. Healy and E. P. O'Reilly;
Built-in field control in nitride nanostructures operating in the UV;
ICNS9, July 10th - 15th, Glasgow, UK.

2010

M. A. Caro, S. Schulz, S. B. Healy and E. P. O'Reilly;
Nitride alloys: Study of nonlinearities in structural and elastic properties using an interatomic potential;
Fabrication to Application School, Oct. 5th - 7th 2010, Cork, Ireland.

M. A. Caro, S. Schulz, S. B. Healy and E. P. O'Reilly;
An interatomic potential model for the study of the elastic and structural properties of nitride alloys;
Empirical methods in semiconductor nano-structures design and modelling, June 21st - 25th 2010, Dublin, Ireland & Manchester, UK.

M. A. Caro, S. Schulz, S. B. Healy and E. P. O'Reilly;
Built-in field control in wurtzite III-N QDs and QWs;
TMCS II, Jan. 13th - 15th 2010, York, UK.

2009

M. A. Caro, S. Schulz, S. B. Healy, and E. P. O'Reilly;
Built-in field control in c-plane nitride systems;
Photonics Ireland 2009, Sept. 24th - 26th 2009, Kinsale, Ireland.

Seminars and misc.

2016

Miguel A. Caro;
Computationally-affordable free energy calculations from classical and ab initio molecular dynamics;
Invited seminar, December 5th 2016, Tyndall National Institute, Ireland.

2014

Miguel A. Caro;
Multiscale modeling of amorphous carbon surfaces for biosensing applications;
COMP Seminar, November 7th 2014, Aalto University, Espoo, Finland.

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