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

• Novel topological insulator and superconducting materials

Recent Publications

Papers

International Journals

1 - Variation of the general mixing rule to explore the interphase in the AC electrical conductivity of polypropylene melt-mixed with as-grown carbon nanofiber composites
N. Aribou, A.J. Paleo, Jaime Silva, C.J. Tavares, M.E. Achour
Phys. B Condens. Matter. 714, 417420 (2025)

2 - Synthesis, Structural, and Mechanical Properties of Alumina–Yttria-Stabilized Zirconia Nanocomposites for Prospective Dental Ceramics
BFO. Costa, L. Durães, E. da Silva, I. Costa, V.A. Khomchenko, R. Vezo, A. Ramalho
Adv. Eng. Mater. 27(6), 2401843 (2025)

3 - The maximum Tc of conventional superconductors at ambient pressure
Kun Gao, Tiago F.T. Cerqueira, Antonio Sanna, Yue-Wen Fang, Đorđe Dangić, Ion Errea, Hai-Chen Wang, Silvana Botti, Miguel A.L. Marques
Nat. Commun. 16(1), 8253 (2025)

4 - Enhanced Superconductivity in X4H15 Compounds via Hole-Doping at Ambient Pressure
Kun Gao, Wenwen Cui, Tiago F.T. Cerqueira, Hai-Chen Wang, Silvana Botti, Miguel A.L. Marques
Adv. Sci. (2025)

5 - Structural evolution and magnetic behavior of Ba- and Mn-substituted BiFeO3: Impurity-driven artifacts and intrinsic limitations
M. Das, B. F. O. Costa, J. A. Paixão, V. A. Khomchenko
J. Mater. Sci.: Mater. Electron. 36, 2129 (2025)

6 - Ab initio computational study of hydration thermodynamics in cubic yttria-stabilized zirconia
Marinopoulos, A.G.
Model. Simul. Mater. Sci. Eng. 33(2), 025002 (2025)

7 - High-throughput study of kagome compounds in the AV3Sb5 family
Thalis H.B. da Silva, Tiago F.T. Cerqueira, Hai-Chen Wang, Miguel A.L. Marques
Digit. Discov. 4, 2431-2438 (2025)

8 - Composition-, temperature-, and field- driven magnetic phase transitions in Bi0.9Ca0.1Fe1-xMnxO3 multiferroics
V. A. Khomchenko, M. Das, J. A. Paixão
J. Magn. Magn. Mater. 614, 172703 (2025)

9 - Complex magnetic behavior in the antipolar phase of Bi1-xLaxFe1-xMnxO3
V.A. Khomchenko, J.A. Paixão
Mater. Lett. 398, 138995 (2025)

10 - 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)

11 - In-Architecture X-ray Assisted C–Br Dissociation for On-Surface Fabrication of Nanodiamond Chains
Yan Wang, Niklas Grabicki, Hibiki Orio, José D Cojal González, Juan Li, Jie Gao, Xiaoxi Zhang, Tiago F.T. Cerqueira, Miguel A.L. Marques, Zhaotan Jiang, Friedrich Reinert, Oliver Dumele, Carlos-Andres Palma
ACS Appl. Nano Mater. 8(38), 18469-18478 (2025)

12 - Broadband near-infrared long persistent luminescence in Cr3+-Doped CaY2Ga4GeO12 phosphors for advanced light source applications
Y. Zhang, Y. Ba, J.L. Wang, J.Y. Xu, J.Z. Xiao, Y.Z. Fang
Ceram. Int. 51(19) B, 29645-29654 (2025)

13 - Dual-emitting Mn4+-doped Tb3Al5O12 garnet phosphor for high-sensitive , self-referenced optical thermometry
Y. Zhang, MY Li, KK Luo, JL Wang, JZ Xiao, WW Zhou, YZ Fang
J. Lumin. 288, 121516 (2025)

14 - Machine-learning accelerated prediction of two-dimensional conventional superconductors
T.H.B. da Silva, T. Cavignac, TFT Cerqueira, H.C. Wang, M.A.L. Marques
Mater. Horiz. 12(10), 3408-3419 (2025)

15 - Ambient pressure high temperature superconductivity in RbPH3 facilitated by ionic anharmonicity
Đorđe Dangić, Yue-Wen Fang, Tiago F.T. Cerqueira, Antonio Sanna, Trinidad Novoa, Hao Gao, Miguel A.L. Marques, Ion Errea
Computational Materials Today 8, 100043 (2025)

16 - 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)

17 - Assessing Exchange-Correlation Functionals for Accurate Densities of Solids
A. Aouina, P. Borlido, MAL Marques, S. Botti
J. Chem. Theory Comput. 20(24), 10852-10860 (2024)

18 - 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)

19 - 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)

20 - 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)

21 - 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)

22 - 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)

23 - Training machine learning interatomic potentials for accurate phonon properties
A. Loew, H.C. Wang, TFT Cerqueira, MAL Marques
Mach. Learn.: Sci. Technol. 5(4), 045019 (2024)

24 - 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)

25 - 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)

26 - 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)

27 - 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)

28 - 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)

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

30 - 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)

31 - 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)

32 - 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)

33 - 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., 2400431 (2024)

Portuguese Journals

34 - Quarenta anos de Olimpíadas de Física
F. Nogueira
Gazeta de Física 47(2), 34 (2024)

Communications

Oral

35 - 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. Braga, Portugal. 02-06 September (2024)

36 - Atividades experimentais com supercondensadores
José António Paixão, Fernando Nogueira
5ª Conferência de Física de Países de Língua Portuguesa. Coimbra, Portugal. 8-10 September. (2024)

37 - Recursos computacionais para o ensino de Física da Matéria Condensada
José António Paixão, Fernando Nogueira
5ª Conferência de Física de Países de Língua Portuguesa. Coimbra, Portugal. 8-10 September (2024)

38 - 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. Coimbra Portugal. 11-14 September (2024)

39 - 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. Berlin, Germany. 19-21 March (2024)

40 - 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, Braga - Portugal, September (2024)

Poster

41 - Mössbauer spectrometry, positron spectroscopy and magnetic studies on La1-2xBaxBixFeO3 perovskites
E.M. Benali, A. Benali, M. Bejar, E. Dhahri, P. Gordo, BFO Costa
24ª Conferência Nacional de Física, Física 2024, Coimbra, Portugal, 11-14 september (2024)

42 - Numeric local pseudopotentials through evolutionary optimisation
Fernando Nogueira, Tiago Cerqueira
CMD31-General Conference of the Condensed Matter Division of the European Physical Society, Braga - Portugal, 2-6 September (2024)

43 - 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. Braga, Portugal. 2-6 September (2024)

44 - 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. Coimbra, Portugal. 11-14 September (2024)

45 - 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, Braga - Portugal, 2-6 September (2024)

Other

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