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

Papers

International Journals

1 - 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)

2 - "Dielectric Spectroscopy of Melt-Mixed Polypropylene and Pyrolytically Stripped Carbon Nanofiber Composites"
Samir Zineb, Antonio J. Paleo, Najoia Aribou, Yassine Nioua, Jaime Oliveira da Silva, Maria F. Cerqueira, Joaquim Agostinho Moreira, Mohammed E. Achour
Journal of Composites Science 6, 368 (2023)

3 - Study on a Ru(III) complex containing picolinate with potent inhibition effect against melanoma cell line
S Abdolmaleki, A Aslani, A Aliabadi, S Khazayel, SM Amininasab, Z Izadi, M Ghadermazi, E Motieiyan, D Marabello, VHN Rodrigues
J. Coord. Chem. 75(1-2) (2022)

4 - Muon spin spectroscopy
Adrian D. Hillier, Stephen J. Blundell, Iain McKenzie, Izumi Umegaki, Lei Shu, Joseph A. Wright, Thomas Prokscha, Fabrice Bert, Koichiro Shimomura, Adam Berlie, Helena Alberto, Isao Watanabe
Nat. Rev. Methods Primers 2:4, 1-2434 (2022)

5 - Characterization of the Interfacial Defect Layer in Chalcopyrite Solar Cells by Depth-Resolved Muon Spin Spectroscopy
HV Alberto, RC Vilao, EFM Ribeiro, JM Gil, MA Curado, JP Teixeira, PA Fernandes, JMV Cunha, PMP Salome, M Edoff, MI Martins, T Prokscha, Z Salman, A Weidinger
Adv. Mater. Interfaces 9(19) (2022)

6 - Portrayal of the Color Polymorphism in the 5-Acetyl-derivative of ROY
B. A. Nogueira, M. Carvalho, J. A. Paixão, M. Ermelinda S. Eusébio, S. M. M. Lopes, T. M. V. D. Pinho e Melo, R. Fausto
Cryst. Eng. Comm. 241, 1459-1474 (2022)

7 - Color Polymorphs of ROY-ol
Bernardo A. Nogueira, Susana M. M. Lopes, Alberto Milani, Vânia André, José A. Paixão, M. Ermelinda S. Eusébio, Teresa M. V. D. Pinho e Melo, M. Teresa Duarte, Chiara Castiglioni, Rui Fausto
Cryst. Growth Des. 22(9), 5375-5389 (2022)

8 - Molecular and Crystal Structures of N-Picryl-m-phenolidine and Investigation of Single Crystal Polarized Raman Spectra
Bernardo A.Nogueira, Susana MMLopes, Teresa MVD Pinho e Melo, José A. Paixão, Alberto Milani, Chiara Castiglioni, Rui Fausto
J. Mol. Struct. 1262, 133111 (2022)

9 - Computational screening of materials with extreme gap deformation potentials
P Borlido, J Schmidt, HC Wang, S Botti, MAL Marques
NPJ Comput. Mater. 8(1), 156 (2022)

10 - Investigations on the structural and magnetic properties of Ba1-xGdxFe12O19 (0 <= x <= 0.15) nanoparticles
MAP Buzinaro, BFO Costa, MS Ivanov, GC Cunha, MA Macedo, RS Angelica, NS Ferreira
J. Magn. Magn. Mater. 555, 169340 (2022)

11 - Stereoisomeric Tris-BINOL-Menthol Bulky Monophosphites: Synthesis, Characterisation and Application in Rhodium-Catalysed Hydroformylation
AP Felgueiras, FMS Rodrigues, RMB Carrilho, PF Cruz, VH Rodrigues, T Kegl, L Kollar, MM Pereira
Molecules 27(6) (2022)

12 - Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus: A Molecular Docking and 3D Pharmacophore Study
Gagan Preet, Emmanuel T. Oluwabusola, Bruce F. Milne, Rainer Ebel, Marcel Jaspars
Int. J. Mol. Sci. 23, 14287 (2022)

13 - Bilayer conducting salts with polymeric anions
Gonçalo Lopes, Vasco da Gama, Isabel C. Santos, Elsa B. Lopes, Graça Brotas, Laura C. J. Pereira, Ana C. Cerdeira, José A. Paixão, Sandra Rabaça, Manuel Almeida
Cryst. Eng. Comm. 24, 4500-4508 (2022)

14 - SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids
Jitske Jansen, ..., Bruce F. Milne, ..., et al
Cell Stem Cell 29, 217-231 (2022)

15 - A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
Jonathan Schmidt, Hai-Chen Wang, Tiago F.T. Cerqueira, Silvana Botti, and Miguel A.L. Marques
Scientific Data 9, 1-8 (2022)

16 - Evidence of a Cluster Spin-Glass Phase in the Skyrmion-Hosting GaMo4S8 compound
José Francisco Malta, Marta S. C. Henriques, José António Paixão, Antonio Pereira Gonçalves
J. Mater. Chem. C 10, 12043-12053 (2022)

17 - Influence of UV degradation of bioplastics on the amplification of mercury bioavailability in aquatic environments
João Pinto, Mariana Dias, Joana Amaral, Maxim Ivanov, José A. Paixão, Manuel A. Coimbra, Paula Ferreira, Eduarda Pereira, Idalina Gonçalves
Mar. Pollut. Bull. 180, 113806(1-11) (2022)

18 - 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)

19 - Binding and energetics of oxygen at the CuInSe2 chalcopyrite and the CuInSe2/CdS interface
Marinopoulos, AG
Phys. Scr. 97(5), 055810 (2022)

20 - Thickness dependent high-temperature piezo- and ferroelectricity in a fluorenone-based molecular crystal
Maxim Ivanov, Timur Nikitin, Susy Lopes, Yulong Duan, Jialiang Xu, Rui Fausto, José António Paixão, Paula Maria Vilarinho, Theo Rasing, Sergey Semin
Adv. Mater. Interf. 9(29), 2201103 (2022)

21 - Superconductivity in antiperovskites
Noah Hoffmann, Tiago F.T. Cerqueira, Jonathan Schmidt, Miguel A.L. Marques
npj Computational Materials 8, 150 (2022)

22 - Isolation, Identification, Spectral Studies and X-ray Crystal Structures of Two Compounds from Bixa orellana, DFT Calculations and DNA Binding Studies
M Parveen, M Azeem, A Aslam, M Azam, S Siddiqui, M Tabish, AM Malla, K Min, VH Rodrigues, SI Al-Resayes, M Alam
Crystals 12(3), 380 (2022)

23 - Enhancing SIM behaviour in a mononuclear tetrahedral [CoN,N’-2-iminopyrrolyl)2] complex
Patrícia S. Ferreira, José F. Malta, Nuno A. G. Bandeira, Alexander Allgaier, Joris van Slageren, José A. Paixão, Manuel Almeida, Laura C. J. Pereira, Pedro T. Gomes
Chem. Commun. 58, 9682-9685 (2022)

24 - Unravelling the structure of peroxides with antiparasitic activity: relative impact of a trioxolane or a tetraoxane pharmacophore on the overall molecular structure
Patrícia S. M. Amado, A. J. Lopes Jesus, José A. Paixão, Rui Fausto, M. Lurdes S. Cristiano
ChemPlusChem 87, e202200207-1-e202200207-16 (2022)

25 - Synthesis, structure and antileishmanial evaluation of endoperoxide-pyrazole hybrids
Patrícia S. M. Amado, Inês C. C. Costa, José A. Paixão, Ricardo F. Mendes, Sofia Cortes, Maria L. S. Cristiano
Molecules 27, 5401(1)-5401(23) (2022)

26 - Mutactimycin AP, a New Mutactimycin Isolated from an Actinobacteria from the Atacama Desert.
Rishi V. Astakala, Gagan Preet, Bruce F. Milne, Julius Tibyangye, Valeria Razmilic, Jean Franco Castro, Juan A. Asenjo, Barbara Andrews, Rainer Ebel, Marcel Jaspars
Molecules 27, 7185 (2022)

27 - Structural, morphological, electrical, and magnetic characteristics of 20MnFe(2)O(4)-80SiO(2) nanocomposite synthesized by the one-pot auto-combustion route
SA Salehizadeh, BFO Costa, VH Rodrigues, JM Greneche, MA Valente, MPF Graca
Appl. Phys. A 128(9) (2022)

28 - Quantitative determination of surface spins contribution of magnetization, anisotropy constant, and cation distribution of manganese ferrite-silica nanocomposite
SA Salehizadeh, BFO Costa, P Sanguino, VH Rodrigues, JM Greneche, A Cavaleiro, MA Valente
Mater. Sci. Eng. B 284, 115902 (2022)

29 - Insightful vibrational imaging study on the hydration mechanism of carbamazepine
Sara Fateixa, Helena I. S. Nogueira, José A. Paixão, Rui Fausto, Tito Trindade
Phys. Chem. Chem. Phys 24, 19502-19511 (2022)

30 - A ribosomally synthesised and post-translationally modified peptide containing a β-enamino acid and a macrocyclic motif
Shan Wang, Sixing Lin, Qing Fang, Roland Gyampoh, Zhou Lu, Yingli Gao, David J. Clarke, Kewen Wu, Laurent Trembleau, Yi Yu, Kwaku Kyeremeh, Bruce F. Milne, Jioji Tabudravu, Hai Deng
Nat. Commun. 13, 1-15 (2022)

31 - Short Note on Ethyl 7-Acetyl-8a-methyl-3-(1-phenyl-1H-tetrazol-5-yl)-1,4,4a,5,6,8a- hexahydro-7H-pyrano[2,3-c]pyridazine-1-carboxylate
Susana M. M. Lopes, Américo Lemos, José A. Paixão, Teresa M. V. D. Pinho e Melo
Molbank 1, M1338(1-6) (2022)

32 - Structural and magnetic phase transitions in Ca-substituted bismuth ferromanganites
V. A. Khomchenko, M. Das, J. A. Paixão, M. V. Silibin, D. V. Karpinsky
J. Alloys Compd. 901, 163682 (2022)

33 - Large magnetization jumps in Ca-doped bismuth ferromanganite
V.A. Khomchenko, M. Das, J.A. Paixão, M.V. Silibin, D.V. Karpinsky
Physica B 625, 413509 (2022)

Portuguese Journals

34 - O que é o vento?
Constança Providência, Helena Arede, Marta Henriques, Joana Pancas, Rita Wolters
Gazeta de Física (secção Vamos Experimentar!) 45, 26 (2022)

Communications

Invited

35 - An historical overview of X-ray crystallography
J.A. Paixão
7th European Crystallographic School 10/7 (2022)

36 - Muon as local probes in semiconductors and dielectrics
Rui Vilão
3rd CMPNC, 3rd Condensed Matter Physics National Conference, Lisboa, 28/2-2/3 (2022)

Oral

37 - Theoretical Design, Synthesis and Characterization of Novel Thermochromic Materials
Bernardo Albuquerque Nogueira, Alberto Milani, Rita Cardoso, José António Paixão, Chiara Castiglioni, Rui Fausto
27th International Conference on Raman spectroscopy 14-19 August, Long Beach California, USA (2022)

38 - The development of molecular conductor and bilayers systems
Vasco da Gama Gonçalo Lopes, Isabel C. Santos, Elsa B. Lopes, Laura C. J. Pereira, Sandra Rabaça, José António Paixão, Manuel Almeida
The 73rd Yamada Conference, 8-11/20/2022, Sendai, Japão (2022)

39 - Structural and Magnetic Transformations Induced by Mn Doping in Ca- and Sr- substituted BiFeO3
M. Das, J.A. Paixão, V.A. Khomchenko
Física2022, 23ª Conferência Nacional de Física, Porto, 7-10/9 (2022)

Poster

40 - Ab-initio studies of Bi2Se3, Bi2Te3, and Bi2Se3-xTex
Ana Fontes, Fernando Nogueira, Pedro Borlido
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

41 - XFeAs (X=Cu, Fe, Au) - Micromagnetic simulation, comparison with experiments and improvement perspectives
Phinifolo Cambalame, José António Paixão
Non-linear Magmetism, WE-Heraeus-Seminar, Physikzentrum Bad Honnef, Germany, 5/1-7/1 (2022)

42 - PyCoimbra: An open-source code for wildfire propagation
Daniel Neves, João Aveiro, A.M.G. Lopes, C. Viegas, Jaime Oliveira da Silva
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

43 - Structural diversity in conducting bilayer salts (CNB-EDT- TTF)4A
Isabel C. Santos, Vasco Gama, Gonçalo Lopes, Sandra Rabaça, José A. Paixão, Manuel Almeida
2º Encontro Nacional de Cristalografia Lisboa, 15-16/7 (2022)

44 - Structural diversity in conducting bilayer salts (CNB-EDT- TTF)4A
Isabel C. Santos, Vasco Gama, Gonçalo Lopes, Sandra Rabaça, José A. Paixão, Manuel Almeida
2º Encontro Nacional de Cristalografia Lisboa, 15-16/7 (2022)

45 - "Three days" Physics Projects for High School Students
J.A. Paixão
4º Conferência de Física dos Países de Língua Portuguesa, Praia, Cabo Verde, 12-16/9 (2022)

46 - CuFeAs: Electronic Structure and Lattice Dynamics
P.L.S. Cambalame J.A. Paixão, T. Nikitin, R. Fausto
4º Conferência de Física dos Países de Língua Portuguesa, Praia, Cabo Verde, 12-16/9 (2022)

47 - Polytypism in nanostructure AgBiSe2
J.N.Q. Oliveira, J. Batista, A. Fontes, T. Cerqueira, F. Nogueira, J.A. Paixão
2º Encntro Nacional de Cristalografia Lisboa, 15-16/7 (2022)

48 - Magnetic skyrmions in GaM4X8 (M = V, Mo; X = S, Se) lacunar spinels
José F. Malta, José A. Paixão, Marta S.C. Henriques, António P.Gonçalves, Miguel F.Carvalho
3rd CMPNC, 3rd Condensed Matter Physics National Conference, Lisboa, 28/2-2/3 (2022)

49 - Graph theory approach to wildfire supression
João Aveiro, Daniel Neves, Paulo Silva, Orlando Oliveira, Fernando Nogueira, Jaime Oliveira da Silva
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

50 - Phase diagrams of high-pressure ternary systems
João N.Q. Oliveira, Fernando Nogueira, Tiago F.T. Cerqueira
Física2022-23ª Conferência Nacional de Física, 7-10/9 (2022)

51 - Effect of Mn substitution on the structural and magnetic properties of Ca doped bismuth ferrite
M. Das, V.A. Khomchenko, J.A. Paixão, M.V. Silibin, D.V. Karpinsky
3rd CMPNC, 3rd Condensed Matter Physics National Conference, Lisboa, 28/2-2/3 (2022)

52 - Disentangle the phase sequence and correlated critical properties in B0.7La0.3FeO3 by structural studies
M. M. Gomes, T. T. Carvalho, B. Manjunath, R. Vilarinho, A. S. Gibbs, K. S. Knight, J. A. Paixão, P. B. Tavares, A . Almeida, J. Agostinho Moreira
3rd CMPNC, 3rd Condensed Matter Physics National Conference, Lisboa, 28/2-2/3 (2022)

53 - Polymorphism of trispyrazoylmethanes bearing an oxime moiety prepared by mechanochemistry
Marta Pineiro, Carla Gomes, Bernardo A. Nogueira, Susana M. M. Lopes1 , Teresa M. D.V. Pinho e Melo, Rui Fausto José Paixão, Luísa M. D. R. S. Martins
2º Encontro Nacional de Cristalografia Lisboa, 15-16/7 (2022)

54 - Superconductivity in antiperovskites
Noah Hoffmann, Tiago F.T. Cerqueira, Jonathan Schmidt, Miguel A. L. Marques
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

55 - Comparison of Structural and Energetic Properties Between Trioxolane and Tetraoxane Analogues with Established Antiparasitic Activity
Patrícia S. M. Amado, A. J. Lopes Jesus, José A. Paixão, Rui Fausto, Maria Lurdes Cristiano
8th EuChemS Chemistry Congress, Lisboa, Portugal 28/8-1/9 (2022)

56 - Computational Structure Prediction of Low-Dimension Systems
Pedro Borlido, Miguel Marques, Silvana Botti
Física2022-23ª Conferência Nacional de Física, 7-10/9 (2022)

57 - Large scale screening of high refractive index materials
Pedro J.M.A. Carriço, Pedro Borlido, Márcio Ferreira, Tiago F.T. Cerqueira
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

58 - Large scale screening of high refractive index materials
Pedro J.M.A. Carriço, Pedro Borlido, Márcio Ferreira, Tiago F.T. Cerqueira
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

Thesis

PhD thesis

59 - Development of novel choral and topological magnets
José Francisco Rodrigues Malta
PhD Thesis in Chemistry (2023)