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Miguel A. Caro (
Postdoctoral researcher
Department of Electrical Engineering and Automation,
and COMP Centre of Excellence in Computational Nanoscience,
Aalto University
Espoo, Finland
28/07/2017 - Our paper on redox potential calculations from ab initio molecular dynamics has appeared online on JCTC. Also check out the DoSPT website for updates and the latest code functionality.
11/01/2017 - Our new paper on entropy of mixing calculations just appeared on Journal of Chemical Physics as Open Access. This paper is also the first published application of my DoSPT code, highlighting its basic capabilities.
13/03/2016 - I am attending the San Diego ACS Spring meeting this week. My presentation on computational electrochemistry takes place on Monday 14th at 10am in room 11B. If you are also attending this conference and are interested in listening/meeting me please drop by. If you can't make it but would like to discuss work in person, drop me an email.
17/12/2015 - I am organizing a lecture, imparted by Stefan Schulz, on tight-binding calculation of optoelectronic properties of semiconductor nanostructures. The lecture will take place in Aalto University during February 2016. For more details, visit the website.
31/10/2015 - I have released MattPy. MattPy is a collection of Python routines to manipulate material tensors that I wrote. As of now, it can handle elastic (stiffness) and piezoelectric (both "e" and "d") tensors. The official repository is GitHub, where the most current version of both code and documentation can be downloaded. The documentation still needs some polishing, but the main code functionalities are all working fine.
10/07/2015 - In between and after the holidays, I will be attending a couple of international conferences this summer: the ICDS 2015 during 27th-31st July (that coincidentally takes place just downstairs from my office this year, in Aalto University) and the Psi-K 2015 meeting during 6th-10th September in San Sebastian, Spain. I will be giving an oral presentation at the former on piezoelectric effects in nitride alloys, and a poster/talk (probably poster, but pending confirmation) on our work on electrochemistry from first principles and/or piezoelectricity in ScAlN.
A great piece of news is that we got funding approved by the Academy of Finland to continue the work on computational electrochemistry for at least the next 3 years. We will receive about 0.5M Euro from the Academy of Finland complemented with 0.2M Euro from Aalto.
01/06/2015 - IOP somehow managed to mess up our paper on piezoelectric coefficients of ScAlN and introduced post-proof (!!!) typos in some of the formulas. They told me that an erratum will be uploaded regarding this error but the paper will remain the same since only one record can exist in the public domain. I have uploaded to my website the copy I generated with LaTeX (which they allow according to their permissions). This copy should be free of any typos. I have to add I am very disappointed with IOP on this matter. They have also become much slower than just a couple of years ago: it took them one month from acceptance to proof generation, which is an insane amount of time considering that I typeset the paper using LaTeX. And on top of that they introduced errors in the published article that -I have to insist- were not on the proof they provided. I suspect this deterioration has to do with outsourcing production to third parties which are not so stringent when it comes to quality control.
26/05/2015 - Our paper on piezoelectric properties of ScAlN alloys just appeared online in Journal of Physics: Condensed Matter. ScAlN is an emerging material that could substitute AlN in microelectromechanical systems (MEMS) in intergated circuits (AlN is CMOS compatible). The paper contains a detailed methodology to compute piezoelectric properties for this kind of material, and is the first step in a new line of work I am hoping to start soon (if I get funded!). I will try to add some contents on this to the wiki during the next few weeks.
21/05/2015 - I just put online (on Zenodo, an interesting online repository with a wider scope than the arXiv) a manual on how to run orbital-free DFT calculations with GPAW. OFDFT is one of the topics to which we are devoting a big effort in Olga Lopez-Acevedo's group at COMP. For a very brief introduction you can check the new addition I've made to the wiki. We published an implementation paper at the end of last year and have very recently published another one on the assesment of a parametrized orbital-free kinetic functional done with the new code.
29/01/2015 - Physical Review B just published online our paper on InGaN/GaN quantum wells. This is a very important study at the atomistic level of how alloy effects affect the localization of carriers in GaN-based nanostructures. In my opinion this is a big step towards achieving a full understanding of the recombination mechanisms behind the high (and low) efficiency in these devices. The electronic version of the article is available here (arXiv copy). January was a particularly good month publication wise, since also our paper on AlGaN band bowing and polarization switching came online and I got acceptance in Physical Review B for another paper on non-linear piezoelectricity in the III-Vs just this morning!
15/01/2015 - Our paper on multiscale modeling of band alignment at amorphous carbon/water interfaces just came out in the Journal of Applied Physics (access here). This is part of our work towards achieving a comprehensive description of electrochemical processes taking place on amorphous carbon surfaces.
02/10/2014 - I have started a new section on the wiki with info on material tensor projections. See this and the pages and papers linked within. More material will be gradually uploaded to the wiki and published elsewhere.
17/07/2014 - The first paper on my new topic (amorphous carbon) in Aalto has been published online in the Carbon journal. We present a computational study of amorphous carbon surfaces at the atomic scale. It can be found following this link.
10/01/2014 - Advanced Functional Materials has just published online our work of the first experimental evidence of ferroelectricity in anatase TiO2. The article is available on the publisher's website.
16/12/2013 - Our paper "Theory of local electric polarization and its relation to internal strain: Impact on polarization potential and electronic properties of group-III nitrides" has recently appeared in Physical Review B (link). This paper contains the most important bits of my PhD work, so I'm particularly happy about this one being published!
22/11/2013 - Our paper "Composition-Dependent Band Gap and Band-Edge Bowing in AlInN: A Combined Theoretical and Experimental Study" has been published by Applied Physics Express. It can be found online on the publisher's website.
14/10/2013 - I have started as a postdoctoral researcher with a joint position between the Department of Electronics and the Department of Applied Physics at Aalto University, Finland.
12/08/2013 - I got my PhD! I will move to Finland to start a postdoc in early October.
05/07/2013 - I have submitted my doctoral thesis, entitled "Theory of elasticity and electric polarization effects in the group-III nitrides". My PhD examination will take place on 12/08/2013 at the Tyndall National Institute.
11/06/2013 - I have been awarded the BOC Posgraduate Bursary Award 2013 as runner-up. The bursary is awarded yearly by BOC Gases Ireland in recognition of the trajectory of selected PhD students at Tyndall.


Welcome to my personal website. My name is Miguel Caro and I am currently a joint postdoctoral researcher between the Department of Electrical Engineering and Automation and the Centre of Excellence in Computatinal Nanocience (COMP), in Aalto University, Finland.

I am involved in the study and modelling of the processes of electrochemical detection of organic compounds with carbon-based electrodes. I am also interested in the computational modeling of piezoelectricity and, more generally, in the properties of materials emanating from their underlying electronic structure.

I got my PhD in solid-state physics at the Photonics Theory Group (PTG) in the Tyndall National Institute, Cork, Ireland, under the supervision of Prof. Eoin O'Reilly. The thesis work was on the study of strain-related phenomena in tetrahedrally bonded semiconductors with the zinc-blende and wurtzite structure. I obtained my degree in physics (Licenciatura en FĂ­sica) from the University of La Laguna, Canary Islands, Spain in 2009. I am originally from a small town in southwestern Spain, called Cartaya, in the Huelva province.

You can browse this site and the associated wiki to find out more about my work and other things I do.

An up-to-date list of my publications
Research interests
Current and past topics of my research
My professional & academic CV

Last update 15 Jan 2014. Visitors since 12/03/2012: