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

• Novel topological insulator and superconducting materials

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 - 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)

8 - 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)

9 - 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)

10 - 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)

11 - 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)

12 - 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)

13 - 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)

14 - 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)

15 - 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)

16 - 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)

17 - Sampling the Materials Space for Conventional Superconducting Compounds
Tiago F.T. Cerqueira, Antonio Sanna, Miguel A.L. Marques
Adv. Mater. 36(1), 2307085 (2024)

18 - 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)

19 - 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)

20 - 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)

21 - 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)

22 - Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
COVID Moonshot Consortium, Bruce F. Milne
Science 382, eabo7201 (2023)

23 - 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)

24 - 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)

25 - 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)

26 - 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)

27 - 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)

28 - 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)

29 - 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)

30 - Cu(In,Ga)Se-2 based ultrathin solar cells the pathway from lab rigid to large scale flexible technology
TS Lopes, JP Teixeira, MA Curado, BR Ferreira, AJN Oliveira, JMV Cunha, M Monteiro, A Violas, JRS Barbosa, PC Sousa, I Caha, J Borme, K Oliveira, J Ring, WC Chen, Y Zhou, K Takei, E Niemi, FL Deepak, M Edoff, G Brammertz, P Fernandes
npj Flex. Electron. 7(1), 4 (2023)

31 - Synthesis and Structural and Magnetic Properties of Polycrystalline GaMo4Se8
JF Malta, MSC Henriques, JA Paixao, AP Goncalves
Magnetochemistry 9(7), 182 (2023)

32 - 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)

33 - 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)

34 - 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)

35 - Over 100 mV V-OC Improvement for Rear Passivated ACIGS Ultra-Thin Solar Cells
A Oliveira, M Curado, J Teixeira, D Tome, I Caha, K Oliveira, T Lopes, M Monteiro, A Violas, M Correira, P Fernandes, F Deepak, M Edoff, P Salome
Adv. Funct. Mater. (2023)

36 - 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)

37 - 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)

Proceedings

International Conferences

38 - 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

39 - 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

40 - 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)

41 - 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)

42 - Surface Plasmons in Single Wall Carbon Nanotubes for Nanoscale Thermometry, an Ab Initio Study
Silva, Jaime
DFT@PT. University of Coimbra (2023)

43 - Models for optimizing combat and fire suppression strategy
Silva, Jaime
Workshop Intelligent management of forest fires. University of Coimbra (2023)

Poster

44 - 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

PhD thesis

45 - Interface passivation in Cu(In,Ga)Se2 solar cells
Marco António Curado Alberto
PhD Thesis in Physics Engineering (2023)

Other

46 - FeZnSb2: A possible NiAs-type hexagonal superconductor
Cambalame, P.L.S.
arXiv 2405.04037 (2024)

47 - Graph-Based Strategies for Optimizing Wildfire Supression
J. Aveiro, D. Neves, Paulo J. Silva, O. Oliveira, F. Nogueira, Jaime Oliveira da Silva,
(2023)