- 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
- Our new
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
, highlighting its basic capabilities.
- 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.
- 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
- 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
, 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.
- 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
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
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.
- IOP somehow managed to mess up our paper on piezoelectric
coefficients of ScAlN and introduced post-proof
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
generated with LaTeX (which they allow according to their
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.
- Our paper on piezoelectric properties of ScAlN alloys
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.
- I just put online (on Zenodo
an interesting online repository with a wider scope than the arXiv)
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
I've made to the wiki. We published an
at the end of last year and have very recently
on the assesment of a parametrized orbital-free kinetic
functional done with the new code.
- 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
). 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!
- 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.
- 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.
- 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
- 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
- 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!
- 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
- 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
- I got my PhD! I will move to Finland to start a postdoc in early
- 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.
- 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.