List of works - Miguel A Caro

A general-purpose machine-learning force field for bulk and nanostructured phosphorus

scientific article published on 29 October 2020

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

scientific article published in December 2016

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

scholarly article in Carbon, vol. 77, October 2014

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

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

scholarly article in Physical Review B, vol. 91 no. 3, January 2015

Atomistic description of wave function localization effects in InxGa1-xN alloys and quantum wells

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

article published in 2015

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

article published in 2011

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

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

scientific article published on 5 December 2012

Composition-Dependent Band Gap and Band-Edge Bowing in AlInN: A Combined Theoretical and Experimental Study

article

Corrigendum to “Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies” [Carbon 77 (2014) 1168–1182]

scholarly article published in Carbon

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

scientific article published in June 2017

Effect of alloy fluctuations on the local polarization in nitride nanostructures

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

Erratum: Hybrid functional study of the elastic and structural properties of wurtzite and zinc-blende group-III nitrides [Phys. Rev. B86, 014117 (2012)]

scholarly article published in Physical Review B

Erratum: Piezoelectric coefficients and spontaneous polarization of ScAlN (2015J. Phys. Condens. Matter27 245901)

scholarly article published in Journal of Physics: Condensed Matter

Growth Mechanism and Origin of High sp^{3} Content in Tetrahedral Amorphous Carbon.

scientific article

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

scholarly article in Physical Review B, vol. 86 no. 1, July 2012

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

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

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

scientific article published on 11 May 2015

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

scientific article published on 01 December 2014

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

scholarly article in Physical Review B, vol. 91 no. 7, February 2015

Piezoelectric coefficients and spontaneous polarization of ScAlN.

scientific article

Piezoelectric properties of zinc blende quantum dots

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

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

scholarly article in RSC Advances, vol. 6 no. 69, 2016

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

scientific article published on 10 September 2018

Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

scientific article published on 17 July 2017

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

scholarly article in Physical Review B, vol. 92 no. 23, December 2015

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

scholarly article in Physical Review B, vol. 84 no. 12, September 2011

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

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

scholarly article in Physical Review B, vol. 88 no. 21, December 2013

Ultrathin undoped tetrahedral amorphous carbon films: thickness dependence of the electronic structure and implications for their electrochemical behaviour

scientific article published on 09 March 2015

List of works by Miguel A Caro