Publications [LaTeX]
Papers
International Journals
1 - First-Principles Study of the Formation and Stability of the Interstitial and Substitutional Hydrogen Impurity in Magnesium Oxide
Marinopoulos, A.G.
Condens. Matter 11(1), 2 (2026)
2 - Hydrogen trapping and passivation of intrinsic acceptor defects in the CuInSe2 chalcopyrite
A.G. Marinopoulos, R.C. Vilao
Phys. Rev. Mater. 10(5), 054603 (2026)
3 - Muonium reaction in La2O3: Investigation of the last steps in muon implantation
CMS Santos, AG Marinopoulos, JM Gil, R.C. Vilao, A Weidinger, T. Prokscha
Phys. Rev. B 114(4), 045205 (2026)
4 - Intrinsic defect model of paratellurite (α-TeO2) based on the charge neutrality condition and density-functional calculations
Marinopoulos, A.G.
J. Phys. Condens. Matter 37(49), 495501 (2025)
5 - Ab initio computational study of hydration thermodynamics in cubic yttria-stabilized zirconia
Marinopoulos, A.G.
Model. Simul. Mater. Sci. Eng. 33(2), 025002 (2025)
6 - Muonium reaction in MgO: A showcase for the final steps of ion implantation
R.C. Vilao, A. Roonkiani, A.G. Marinopoulos, H.V. Alberto, J.M. Gil, R.B.L. Vieira, R. Scheuermann, A. Weidinger
SciPost Phys. Core. 8(3), 056 (2025)
7 - Band offsets and point-defect charges of the aluminum and hafnium oxides in contact with the Cu(In,Ga)Se2 chalcopyrite
A.G. Marinopoulos
J. Phys.: Condens. Matter 36, 035702 (2024)
8 - Dielectric Response of Yttria-Zirconia Ordered Solids Within Density-Functional Theory in the Random-Phase Approximation
Marinopoulos, A.G.
Condens. Matter 9(4), 54 (2024)
9 - Local Environment and Migration Paths of the Proton Defect in Yttria-Stabilized Zirconia Studied by Ab Initio Calculations and Muon-Spin Spectroscopy
AG Marinopoulos, RC Vilao, HV Alberto, JM Gil, RBL Vieira, JS Lord
Hydrogen 5(3), 374-386 (2024)
10 - Investigation of the solar cell materials Cu(In,Ga)Se2 and Cu2ZnSnS4 with muon spin spectroscopy and density-functional calculations
RC Vilao, AG Marinopoulos, DG Santos, HV Alberto, JM Gil, PW Mengyan, M Kauk-Kuusik, JS Lord, A Weidinger
J. Appl. Phys. 136(5), 055704 (2024)
11 - Interaction of hydrogen with aluminum vacancies in the Y3Al5O12 garnet and effects on positron trapping
Marinopoulos, AG
Eur. Phys. J. B 96 (6), 76 (2023)
12 - Understanding the magnetic dynamics and magnetostructural coupling in the paramagnetic phase of TbMnO3 by muon-spin spectroscopy
R Vilarinho, RC Vilao, H Alberto, AG Marinopoulos, JM Gil, H Luetkens, Z Guguchia, M Mihalik, M Mihalik Jr, JA Moreira
Phys. Rev. B 108 (17), 174401 (2023)
13 - Interaction of hydrogen impurities with intrinsic point defects at the CuInSe2/CdS interface of chalcopyrite-based solar cells
Marinopoulos, AG
Eur. Phys. J. B 95(1) (2022)
14 - Binding and energetics of oxygen at the CuInSe2 chalcopyrite and the CuInSe2/CdS interface
Marinopoulos, AG
Phys. Scr. 97(5), 055810 (2022)
15 - Hydrogen states in mixed-cation CuIn(1-x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy
AG Marinopoulos, RC Vilao, HV Alberto, EFM Ribeiro, JM Gil, PW Mengyan, MR Goeks, Kauk-Kuusik, JS Lord
Philos. Mag. 101(22), 2412-2434 (2021)
16 - Sapphire alpha-Al2O3 puzzle: Joint mu SR and density functional theory study
RC Vilao, AG Marinopoulos, HV Alberto, JM Gil, JS Lord, A Weidinger
Phys. Rev. B 103(12), 125202 (2021)
17 - Zr vacancies and their complexes with hydrogen in monoclinic zirconia: formation energies and positron lifetimes
AG Marinopoulos, PM Gordo
Phys. Scr. 95(3), 035801 (2020)
18 - First-principles study of the formation energies and positron lifetimes of vacancies in the Yttrium-Aluminum Garnet Y3Al5O12
A.G. Marinopoulos
Eur. Phys. Journal B 92(242) (2019)
19 - Positron lifetimes of bare and hydrogenated zirconium vacancies in cubic yttria- stabilized zirconia: an ab initio study
Marinopoulos, AG
J. Phys. Condens. Matter 31, 315503 (2019)
20 - Electronic structure and migration of interstitial hydrogen in the rutile phase of TiO2
AG Marinopoulos, RC Vilao, HV Alberto, JM Gil
Journal of Physics: Condensed Matter 30, 425503 (2018)
21 - Protons in cubic yttria-stabilized zirconia: Binding sites and migration pathways
Marinopoulos, AG
Solid State Ionics 315, 116-125 (2018)
22 - Defect levels and hyperfine constants of hydrogen in beryllium oxide from hybrid-functional calculations and muonium spectroscopy
AG Marinopoulos, RC Vilão, RBL Vieira, HV Alberto, JM Gil, MV Yakushev, R Scheuermann, T Goko
Philosophical Magazine 97, 2108-2128 (2017)
23 - Recombination via transition metals in solar silicon : the significance of hydrogen-metal reactions and lattice sites of metal atoms
J. Mullins, S. Leonard, V.P. Markevich, I.D. Hawkins, P. Santos, J. Coutinho, A.G. Marinopoulos, J.D. Murphy, M.P. Halsall, A.R. Peaker
Phys. Status Solidi (A) Applications and Materials 214(7), 1700304 (2017)
24 - Isolated hydrogen configurations in zirconia as seen by muon spin spectroscopy
and ab initio calculations
R. B. L. Vieira, R. C. Vilão, A.G. Marinopoulos, P. M. Gordo, J. A. Paixão, H. V. Alberto, J. M. Gil, A. Weidinger, R. L. Lichti, B. Baker, P. W. Mengyan: J. S. Lord
Phys. Rev. B 94, 115207(1)-115207(11) (2016)
25 - Electronic structure of interstitial hydrogen in lutetium oxide from DFT plus U calculations and comparison study with mu SR spectroscopy
EL da Silva, AG Marinopoulos, RBL Vieira, RC Vilao, HV Alberto, JM Gil, RL Lichti, PW Mengyan, BB Baker
Phys. Rev. B 94(1), 014104 (2016)
26 - DFT+U study of electrical levels and migration barriers of early 3d and 4d transition metals in silicon
A.G. Marinopoulos, P. Santos and J. Coutinho
Phys. Rev. B 92(242), 075124 (2015)
27 - First-principles study of hydrogen
configurations at the core of a high-angle grain boundary in
cubic yttria-stabilized zirconia
A.G. Marinopoulos
J. Phys.: Condens. Matter 26(2), 025502 (2014)
28 - Titanium in Silicon: Lattice positions and electronic properties
V. P. Markevich, S. Leonard, A.R. Peaker, B. Hamilton, A.G. Marinopoulos, J. Coutinho
Appl. Phys. Lett., 152105 (2014)
29 - Incorporation and migration of hydrogen in yttria-stabilized cubic zirconia: Insights from semilocal and hybrid-functional calculations
A.G. Marinopoulos
Phys. Rev. B 86, 155144 (2012)
30 - Hydrogen impurity in yttria: Ab initio and muSR perspectives
E.L. Silva, A.G. Marinopoulos et al.
Phys. Rev. B 85, 165211 (2012)
31 - Incorporation and migration of hydrogen in
yttria-stabilized cubic zirconia: Insights from semilocal and
hybrid-functional calculations
Marinopoulos, A. G.
PHYSICAL REVIEW B 86, 155144 (2012)
32 - Hydrogen impurity
in yttria: Ab initio and mu SR perspectives
E. L Silva, A. G. Marinopoulos, R. C. Vilao, R. B. L. Vieira, H. V. Alberto, J. Piroto Duarte, J. M. Gil
PHYSICAL REVIEW B 85, 165211 (2012)
33 - First-principles study of segregation to the
Sigma 5(310) grain boundary of cubic zirconia
A.G. Marinopoulos
J. Phys.: Condens. Matter 23(8), 085005 (2011)
34 - Local-field and excitonic effects in the optical response of α-alumina
A.G. Marinopoulos, M. Grüning
Phys. Rev. B 83, 195129 (2011)
35 - Seeing inside materials by aberration-corrected electron
microscopy
S. J. Pennycook, K. van Benthem, A. G. Marinopoulos, S-H. Oh, S. I. Molina, A. Y. Borisevich, W. Luo, S. T. Pantelides
INTERNATIONAL JOURNAL OF NANOTECHNOLOGY 8(10-12), 935-947 (2011)
36 - Hydrogen impurity in paratellurite (alpha-TeO2): Muon-spin rotation and ab-initio study
R. C. Vilão, A.G. Marinopoulos, R. B. L. Vieira, A. Weidinger, H. V. Alberto, J. Piroto Duarte, J. M. Gil, J. S. Lord and S. F. J. Cox
Phys. Rev. B 84(4), 045201 (2011)
37 - Seeing inside materials by aberration-corrected electron microscopy
S.J. Pennycook, K. Van Benthem, A.G. Marinopoulos, S-H. Oh, S.I. Molina, A.Y. Borisevich, W. Luo, S.T. Pantelides
Int. J. Nanotechnology 8, 935-947 (2011)
Communications
Invited
38 - Muonium formation in insulators and semiconductors
RC Vilão, AG Marinopoulos, PJR Pires, SSS Santos, EFM_Ribeiro, HV Alberto, JM Gil, A Weidinger JS Lord
NEMPO- Neutron and Muon Users in Portugal,, 7th workshop (remote meeting) 29/1/2021 (2021)
39 - First-principles study of interstitial hydrogen in yttria-stabilized zirconia
A.G. Marinopoulos
Special meeting of Integrated Infrastructure Initiative for Neutron Scattering and Muon Spectroscopy (NMI3). Techniques for Calculation of the Muon Site - 20th April 2012. ISIS Laboratory, Rutherford, UK. (2012)
Oral
40 - Understanding proton introduction and migration in yttria-stabilized zirconia from density-functional calculations and muon-spin spectroscopy
A.G. Marinopoulos
XXV Meeting of the Portuguese Electrochemical Society, August 30 - September 1, 2023, Coimbra, Portugal (2023)
41 - First-principles modelling of hydrogen at the absorber-buffer interface in CuInSe2-based solar cells
A.G. Marinopoulos
Symposium K: Thin Film Chalcogenide Photovoltaic Materials. E-MRS 2022 Spring Meeting, May 30 - June 3, 2022 (2022)
42 - Electrical levels and diffusion barriers of early 3d and 4d transition metals in silicon
A.G. Marinopoulos
Conference in Gettering and Defect Engineering in Semiconductor Technology, GADEST 2015. 20-25 September 2015, Bad Staffelstein, Germany (2015)
43 - Hydrogen configurations at a high-angle grain boundary in yttria-stabilized zirconia
A.G. Marinopoulos
American Physical Society March Meeting 2013. Baltimore, USA. (2013)
44 - First-principles study of interstitial hydrogen in yttria-stabilized zirconia
A.G. Marinopoulos
American Physical Society March Meeting 2012. Boston, USA. (2012)
45 - Cation segregation and hydrogen trapping in the Σ5(310) grain boundary of zirconia
A.G. Marinopoulos
European Materials Research Society (E-MRS) Spring Meeting. May 09-13, 2011. Nice, France. (2011)
46 - Excitonic and local field effects in the optical response of Alumina
Myrta Grüning, A.G. Marinopoulos
DFT@PT, February 4, Coimbra, Portugal (2011)
47 - Hydrogen impurity in paratellurite (alpha-TeO2): muSR and ab-initio study
R.C. Vilão*, A.G. Marinopoulos, R.B.L. Vieira, A. Weidinger, J.M. Gil, H.V. Alberto, J. Piroto Duarte, J.S. Lord and S. F. J. Cox
(2011)
Poster
48 - Lattice positions and electronic properties of Titanium in Silicon
A.G. Marinopoulos
EU PVSEC 2014. 29th European PV Solar Energy Conference and Exhibition. 22-26 September 2014, Amsterdam, The Netherlands. (2014)
49 - Hydrogen in TeO2: a muSR and computational study
R.C. Vilão, A. Marinopoulos, J. M. Gil, J. Piroto Duarte, H. V. Alberto, A. Weidinger
(2010)
Other
50 - Member of the Editorial Board of Condensed Matter
A.G. Marinopoulos
(2026)
