Multifunctional Materials
This group gathers researchers working on topics of hard condensed matter physics dealing with electrical, optical and magnetic properties of matter in several forms, from atomic clusters and isolated molecules to crystalline solids. It combines a good balance between theory, computational and experimental skills, potentiating synergies between such approaches to tackle a number of problems of current interest in condensed matter physics. A number of experimental techniques are available in-house for sample preparation and characterization (XRD, PAC, Mossbauer spectroscopy, positron annihilation, SEM, transport properties, specific heat, magnetometry, etc.). This group is a frequent user of large-scale facilities (ILL, ISIS, ESRF, PSI, TRIUMF) for neutron-scattering, synchrotron radiation and muSR work. Topics currently being investigated include: multiferroic compounds, topological insulators, novel superconduting materials, exotic 4f and 5f compounds (heavy-fermion, multi-k), low-dimensional molecular magnets, high-k oxides and semiconductors, new efficient materials for non-linear optics, and explaining the mechanisms of colour emission in chromophore molecules of biological systems from TDDFT ab-initio calculations.
Current projects
Previous projects
Recent Publications
Books
Books
1 - Caderno de Exercícios e Problemas 12F Novo - Física 12º ano
G. Ventura, M. Fiolhais, C. Fiolhais, J.A. Paixão, R. Nogueira, C. Portela
Texto Editores / LeYa (Lisboa) (2023)
2 - 12F Novo - Física 12º ano
G. Ventura, M. Fiolhais, C. Fiolhais, J.A. Paixão, R. Nogueira, C. Portela
Texto Editores / LeYa (Lisboa) (2023)
Papers
International Journals
3 - Optical and electric properties of the organic-inorganic hybrid bis (2-amino-5-picolinium) Tetrachlorocobaltate(II) [(C6H9N2)2CoCl4]
A. Ghoudi, I. Chaabane, Raja Naouari, A. Aydi, A. Oueslati, E. Dhahri, B.F.O. Costa, T. Nikitin, J.A. Paixão, R. Fausto
Inorg. Chem. Commun. 168, 112925 (2024)
4 - Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds
Antonio Sanna, Tiago F.T. Cerqueira, Yue-Wen Fang, Ion Errea, Alfred Ludwig, Miguel A.L. Marques
npj Comput. Mater. 10, 44 (2024)
5 - Synthesis, characterization, and sensitivity tests of La0.8Ba0.1Bi0.1FeO3 nanoparticles towards a few parts-per-billion of acetone gas
E.M. Benali, L. Saher, A. Benali, M. Bejar, E. Dhahri, J.T. Wu, L. Peng, P.M. Gordo, J. Pina, BFO Costa
Heliyon 10 (5), e26778 (2024)
6 - Tuning the AIE Properties of Di-tert-Butyl-diphenyldibenzofulvene Derivatives
Carla Cunha, Mariana Peixoto, José A. Paixão, Marta Pineiro, J. Sérgio Seixas de Melo
J. Phys. Chem. C 128(3), 1156-1164 (2024)
7 - Yttrium immobilization through biomineralization with phosphate by the resistant strain Mesorhizobium qingshengii J19
C Coimbra, R Branco, PSP da Silva, JA Paixao, JMF Martins, L Spadini, P Morais
J. Appl. Microbiol. 135(7), lxae156 (2024)
8 - Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
M.L. Evans, J. Bergsma, A. Merkys, C.W. Andersen, O.B. Andersson, D. Beltran, E. Blokhin, T.M. Boland, R.C. Balderas, K. Choudhary, AD Diaz, RD Garcia, H Eckert, K Eimre, MEF Montero, AM Krajewski, JJ Mortensen, TFT Cerqueira, et al.
Digit. Discov. 3 (8), 1509-1533 (2024)
9 - On the mechanochemical synthesis of C-scorpionates with an oxime moiety and their application in the copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction
C Gomes, M Costa, SMM Lopes, BA Nogueira, R Fausto, JA Paixao, TMVDE Melo, LMDRS Martins, M Pineiro
New J. Chem. 48, 874-886 (2024)
10 - SARS-CoV-2 Spike Protein-Derived Cyclic Peptides as Modulators of Spike Interaction with GRP78
N. Johnson, C. Pattinson, K. Burgoyne, K. Hijazi, W. Houssen, B.F. Milne
ChemBioChem 25 (12) (2024)
11 - Improving machine-learning models in materials science through large datasets
Jonathan Schmidt, Tiago F.T. Cerqueira, Aldo H. Romero, Antoine Loew, Fabian Jäger, Hai-Chen Wang, Silvana Botti, Miguel A.L. Marques
Mater. Today Phys. 48, 101560 (2024)
12 - Reentrant Spin Glass and Magnetic Skyrmions in the Co7Zn7Mn6−xFex β-Mn-Type Alloys
José F. Malta, Marta S. C. Henriques, José A. Paixão, António P. Gonçalves
Magnetochemistry 10(61), 1-19 (2024)
13 - Chitosan-silica composite aerogel for the adsorption of cupric ions
João P. Vareda, Pedro M. C. Matias, José A. Paixão, Dina Murtinho, Artur J. M. Valente, Luisa Durães
Gels 10(3), 192(1)-16 (2024)
14 - Formulation and Characterization of Chitosan-Based Mixed-Matrix Scaffold for Tissue Engineering
R. Lopes, P.M. Gordo, BFO Costa, P. Alves
Macromol 4 (2) (2024)
15 - 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)
16 - Unveiling the red and brownish-green polymorphs of a novel ROY derivative: 2-(4-((3-cyanothiophen-2-yl)amino)-3-nitrophenyl)acetic acid
Bernardo Nogueira, Susana Lopes, Ana Clara Beltran Rodrigues, M. Ermelinda Eusébio, Vânia André, M. Teresa Duarte, José Paixão, Teresa Pinho e Melo, Rui Fausto
Cryst. Growth Des. 24(3), 947-962 (2024)
17 - Biochar ageing effects on soil respiration, biochar wettability and gaseous CO2 adsorption
G. Ojeda, J.M. Gil, S Mattana, J. Bachmann, K. Quenea, AJFN Sobral
Mitig. Adapt. Strateg. Glob. Change. 29 (2), 11 (2024)
18 - High-refractive-index materials screening from machine learning and ab initio methods
Pedro J.M.A. Carriço, Márcio Ferreira, Tiago F.T. Cerqueira, Fernando Nogueira, Pedro Borlido
Phys. Rev. Mater. 8, 015201 (2024)
19 - Sampling the Materials Space for Conventional Superconducting Compounds
Tiago F.T. Cerqueira, Antonio Sanna, Miguel A.L. Marques
Adv. Mater. 36(1), 2307085 (2024)
20 - Searching Materials Space for Hydride Superconductors at Ambient Pressure
Tiago F.T. Cerqueira, Yue-Wen Fang, Ion Errea, Antonio Sanna, Miguel A.L. Marques
Adv. Funct. Mater. 34(40), 2404043 (2024)
21 - Correlation between the crystal structure and magnetic properties of Bi1-yCayFe1-xMnxO3 multiferroics near the polar-anti(non)polar phase boundary
V. A. Khomchenko, M. Das, J. A. Paixão
Appl. Sci. 14(21), 9991 (2024)
22 - 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)
23 - Modified Biochar Materials From Eucalyptus globulus Wood as Efficient CO2 Adsorbents and Recyclable Catalysts
S Zomorodbakhsh, ACS Gonzalez, IG Cruz, G Piccirillo, TMR Maria, IS Marques, AF Peixoto, JM Gil, F Ferreira, RMB Carrilho
Adv. Sustain. Syst. accepted for publication (2024)
24 - Molecular and Crystal Structure, Spectroscopy, and Photochemistry of a Dispiro Compound Bearing the Tetraoxane Pharmacophore
PSM Amado, S Lopes, EM Bras, JA Paixao, MA Takano, M Abe, R Fausto, MLS Cristiano
Chem. Eur. J. (2023)
25 - Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SixGe1-x alloys
P Borlido, F Bechstedt, S Botti, C Rodl
Phys. Rev. Mater. 7(1), 014602 (2023)
26 - Practical Design of 3,6-di-tert-butyl-diphenyldibenzofulvene Derivatives with Enhanced Aggregation-Induced Emission
C. Cunha, M. Peixoto, J. Santos, P. Abreu, J.A. Paixão, N. Pineiro, J. Seixas de Melo
ACS Appl. Opt. Mater. 1(1), 340-353 (2023)
27 - Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
COVID Moonshot Consortium, Bruce F. Milne
Science 382, eabo7201 (2023)
28 - Antiparasitic Activities of Compounds Isolated from Aspergillus fumigatus Strain Discovered in Northcentral Nigeria
OA Diyaolu, G Preet, AA Fagbemi, F Annang, G Perez-Moreno, C Bosch-Navarrete, OO Adebisi, ET Oluwabusola, BF Milne, M Jaspars, R Ebel
Antibiotics 12(1), 109 (2023)
29 - Enhancement of Optical, Electrical, Magnetic, and Thermopower Properties of LaMnO3 by Potassium-Doping
Hany F. Mohamed, Ahmed M. Ahmed, Mahrous R. Ahmed, José A. Paixão, Sara A. Mohamed
Phys. Status Solidi B, 2300175 (2023)
30 - Arabinofuranosyl Thymine Derivatives-Potential Candidates against Cowpox Virus: A Computational Screening Study
AH Hasan, G Preet, BF Milne, R Ebel, M Jaspars
Int. J. Mol. Sci. 24(2), 1751 (2023)
31 - Local piezo- and ferroelectric properties of γ-glycine single crystal observed via piezoresponse force microscopy
M Ivanov, A Buryakov, D Khusyainov, M Silibin, PM Vilarinho, JA Paixão
Phys. Scr. 98, 085953 (2023)
32 - Nanoscale Study of the Polar and Electronic Properties of a Molecular Erbium(III) Complex Observed via Scanning Probe Microscopy
M Ivanov, A Grempka, A Buryakov, T Nikitin, L Justino, R Fausto, P Vilarinho, J Paixao
Crystals 13(9), 1331 (2023)
33 - Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
J. Schmidt, N. Hoffmann, H.C. Wang, Pedro Borlido, Pedro J.M.A. Carriço, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L. Marques
Adv. Mater. 35(22), 2210788 (2023)
34 - First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin
Joëlle Mérgola-Greef, Bruce F. Milne
Phys. Chem. Chem. Phys. 25, 12744 (2023)
35 - Synthesis and Structural and Magnetic Properties of Polycrystalline GaMo4Se8
JF Malta, MSC Henriques, JA Paixao, AP Goncalves
Magnetochemistry 9(7), 182 (2023)
36 - 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)
37 - Nanoscale Study of the Polar and Electronic Properties of a Molecular Erbium(III) Complex Observed via Scanning Probe Microscopy
Maxim Ivanov, Arkadiusz Grempka, Arseniy Buryakov, Timur Nikitin, Licínia L. G. Justino, Rui Fausto, Paula M. Vilarinho, José A. Paixão
Crystals 13, 1331 (2023)
38 - Searching for ductile superconducting Heusler X2YZ compounds
N. Hoffmann, Tiago F.T. Cerqueira, Pedro Borlido, Antonio Sanna, J. Schmidt, Miguel A.L. Marques
NPJ Comput. Mater. 9(1), 138 (2023)
39 - Unusual magnetic properties of (Sr, Mn)-substituted BiFeO3 near the polar/antipolar phase boundary
V.A. Khomchenko, M. Das, M.S.C. Henriques, J.A. Paixão
J. Magn. Magn. Mater. 585, 171142 (2023)
40 - 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)
Portuguese Journals
41 - Quarenta anos de Olimpíadas de Física
F. Nogueira
Gazeta de Física 47(2), 34 (2024)
42 - Manuel Valadares e Jean Perrin
J.A. Paixão
Gazeta de Física 47(1), 5-6 (2024)
43 - 50 anos da Sociedade Portuguesa de Física
J.A. Paixão
Gazeta de Física 47(2), 4 (2024)
Proceedings
International Conferences
44 - Low energy muon study of the p-n interface in chalcopyrite solar cells
HV Alberto, RC Vilão, EFM Ribeiro, JM Gil, MA Curado, JP Teixeira, PA Fernandes, JMV Cunha, PMP Salomé, M Edoff, MI Martins, T Prokscha, Z Salman, Weidinger A
15th International Conference on Muon Spin Rotation, Relaxation and Resonance
Parma, Italy, 29/August-2/September 2462, 012047 (2023)
Communications
Invited
45 - Real-space (TD)DFT methods: from biology to materials
Bruce F. Milne
University of Aberdeen - Chemistry Departmental Seminar, Aberdeen, Scotland, 23 March 2023. (2023)
Oral
46 - Advanced Characterization to Access End-of-Life Li-ion Batteries Black Mass
C. O. Fernandes, X. Pinheiro, A. J. N. Oliveira, K. Oliveira, J. P. Teixeira, M. J. Regufe, V. Sousa, R. C. Vilão, A. Pinto, P. M. P. Salomé
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)
47 - Atividades experimentais com supercondensadores
José António Paixão, Fernando Nogueira
5ª Conferência de Física de Países de Língua Portuguesa (2024)
48 - Recursos computacionais para o ensino de Física da Matéria Condensada
José António Paixão, Fernando Nogueira
5ª Conferência de Física de Países de Língua Portuguesa (2024)
49 - Neutron and resonant X-ray scattering study of the modulated magnetic structures of ErFe4Al8 and NdFe4Al8
José António Paixão, Manuela Ramos Silva, António Pereira Gonçalves, Carsten Detlefs
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)
50 - Muonium Reaction in MgO: a case study for the doorway model
Rui C. Vilão, Ali Roonkiani, Apostolos G. Marinopoulos, Helena V. Alberto, João M. Gil, Ricardo B L Vieira, Robert Scheuermann, Alois Weidinger
Física 2024 - 24 Conferência Nacional de Física (2024)
51 - Unlocking the potential of nanomaterials for gas sensing applications through a computer-guided discovery
Silva, Jaime
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)
52 - Electric field induced reversal of spin alignment in graphone/hexagonal boron nitride on Ni(111)
Silva, Jaime
Spring Meeting of the Condensed Matter Section and Annual Conference of the DPG (2024)
53 - Surface Plasmons in Single Wall Carbon Nanotubes for Nanoscale Thermometry, an Ab Initio Study
Silva, Jaime
DFT@PT. University of Coimbra (2023)
54 - Models for optimizing combat and fire suppression strategy
Silva, Jaime
Workshop Intelligent management of forest fires. University of Coimbra (2023)
Poster
55 - Numeric local pseudopotentials through evolutionary optimisation
Fernando Nogueira, Tiago Cerqueira
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)
56 - Effect of Mn substitution on the crystal structure and magnetic properties of Sr doped bismuth ferrite
M.Das, J.A. Paixão, V.A. Khomchenko
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)
57 - Unusual Magnetic Transformations Induced by Mn Doping in Sr- substituted BiFeO3
M.Das, J.A. Paixão, V.A. Khomchenko
Física 2024 - 24ª Conferência Nacional de Física (2024)
58 - High-throughput search of B-C-X superconductors
Pedro Borlido, Tiago F.T. Cerqueira, Fernando Nogueira
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)
59 - Investigating temperature dependent changes in octupolar molecules: conformation, aromaticity and hyperpolarizability
Pedro S. Pereira Silva, Mauro A. Pereira Gonçalves, Nuno M. F. Campos, José A. Paixão, Manuela Ramos Silva
Física 2024 - 24 Conferência Nacional de Física (2024)
60 - First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin
Joëlle Mérgola-Greef, Bruce F. Milne
Sociedade Portuguesa de Química, 15º Encontro Nacional de Química Física, online. (2023)
Thesis
MSc thesis
61 - Muónio como modelo do hidrogénio nos absorvedores fotovoltaicos CIGS e CZTS
Diego Garcia dos Santos
(2023)
Other
62 - FeZnSb2: A possible NiAs-type hexagonal superconductor
Cambalame, P.L.S.
arXiv 2405.04037 (2024)
63 - Graph-Based Strategies for Optimizing Wildfire Supression
J. Aveiro, D. Neves, Paulo J. Silva, O. Oliveira, F. Nogueira, Jaime Oliveira da Silva,
(2023)
