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1.
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Microscopic insight by nuclear hyperfine methods on ferroic Perovskites
/ Lopes, A M L ; Schell, J H ; Carbonari, A W ; Amaral, V S ; Araujo, J P ; Lupascu, D C ; Dang, T T ; Yap, I C J ; Burimova, A ; Correia, J G et al.
CERN-INTC-2023-045 ; INTC-CLL-054.
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2023.
Fulltext - Original Document (INTC-P-663)
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2.
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Oxide and Metal Halide Perovskites: Temperature-Dependent Dynamic Nature of Crystal Structure and Symmetry Relations
/ Rivaldo-Gomez, C M (Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil) ; Rocha-Rodrigues, P (Institute of Physics for Advanced Materials, Nanotechnology, and Photonics (IFIMUP), Porto, Portugal) ; Carbonari, A W (Instituto de Pesquisas Energeticas e Nucleares (IPEN), Sao Paulo, Brazil) ; Cabrera-Pasca, G A (Universidade Federal do Para, Faculdade Ciencias Exatas e Tecnologia, Para, Brazil) ; Burimova, A (Instituto de Pesquisas Energeticas e Nucleares (IPEN), Sao Paulo, Brazil) ; Schell, J (EP Department, ISOLDE-CERN, Geneva, Switzerland and Institute for Materials Science and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, Essen, Germany) ; Lopes, A M L (Institute of Physics for Advanced Materials, Nanotechnology, and Photonics (IFIMUP), Porto, Portugal) ; Araújo, J P (Institute of Physics for Advanced Materials, Nanotechnology, and Photonics (IFIMUP), Porto, Portugal) ; Prasannan, N L (Institute of Physics for Advanced Materials, Nanotechnology, and Photonics (IFIMUP), Porto, Portugal) ; Oliveira, G N P (Institute of Physics for Advanced Materials, Nanotechnology, and Photonics (IFIMUP), Porto, Portugal) et al.
CERN-INTC-2023-018 ; INTC-P-658.
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2023.
Fulltext
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3.
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Contactless doping characterization of ${\mathrm{Ga}_{2}\mathrm{O}_{3}}$ using acceptor Cd probes
/ Barbosa, Marcelo B (Porto U. ; Singapore Natl. U.) ; Correia, João Guilherme (IST/ITN, Lisbon ; CERN) ; Lorenz, Katharina (Lisbon, IST) ; Lopes, Armandina M L (Porto U.) ; Oliveira, Gonçalo N P (Porto U.) ; Fenta, Abel S (CERN ; Aveiro U. ; Leuven U.) ; Schell, Juliana (CERN ; U. Duisburg-Essen) ; Teixeira, Ricardo (IST, Lisbon (main)) ; Nogales, Emilio (Madrid U.) ; Méndez, Bianchi (Madrid U.) et al.
Finding suitable p-type dopants, as well as reliable doping and characterization methods for the emerging wide bandgap semiconductor $\beta$-${\mathrm{Ga}_{2}\mathrm{O}_{3}}$ could strongly influence and contribute to the development of the next generation of power electronics. In this work, we combine easily accessible ion implantation, diffusion and nuclear transmutation methods to properly incorporate the Cd dopant into the $\beta$-${\mathrm{Ga}_{2}\mathrm{O}_{3}}$ lattice, being subsequently characterized at the atomic scale with the Perturbed Angular Correlation (PAC) technique and Density Functional Theory (DFT) simulations. [...]
2022 - 9 p.
- Published in : Sci. Rep. 12 (2022) 14584
Fulltext: PDF;
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4.
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Hg adatoms on graphene: A first-principles study
/ Fenta, A S (CERN) ; Amorim, C O (Aveiro U.) ; Gonçalves, J N (Aveiro U.) ; Fortunato, N (Aveiro U.) ; Barbosa, M B (Porto U.) ; Araujo, J P (Leuven U.) ; Houssa, M (U. Gent (main)) ; Cottenier, S (U. Gent (main)) ; Van Bael, M J (Leuven U.) ; Correia, J G (CERN) et al.
The interest in understanding the interaction between graphene and atoms that are adsorbed on its
surface (adatoms) spans a wide range of research fields and applications, for example, to
controllably change the properties of graphene in electronic devices or to detect those changes in
graphene-based sensors. We present a density functional theory study of the interaction between
graphene and Hg adatoms. [...]
2020 - 10 p.
- Published in : J. Phys. Mater. 4 (2020) 015002
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5.
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Group Theory Analysis to Study Phase Transitions of Quasi-2D Sr$_{3}$Hf$_{2}$O$_{7}$
/ Lora da Silva, Estelina (Porto U.) ; Gerami, Adeleh Mokhles (IPM, Tehran ; CERN) ; Neenu Lekshmi, P (Porto U.) ; Marcondes, Michel L (Sao Paulo U.) ; Assali, Lucy V C (Sao Paulo U.) ; Petrilli, Helena M (Sao Paulo U.) ; Correia, Joao Guilherme (CERN ; Lisbon U.) ; Lopes, Armandina M L (Porto U.) ; Araújo, João P (Porto U.)
We present an $ab-initio$ study performed in the framework of density functional theory, group-subgroup symmetry analysis and lattice dynamics, to probe the octahedral distortions, which occur during the structural phase transitions of the quasi-2D layered perovskite Sr$_{3}$Hf$_{2}$O$_{7}$ compound. Such a system is characterized by a high-temperature I4/mmm centrosymmetric structure and a ground-state Cmc21 ferroelectric phase. [...]
2021 - 16 p.
- Published in : Nanomaterials 11 (2021) 897
Fulltext: PDF;
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6.
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Ca$_3$Mn$_2$O$_7$
structural path unraveled by atomic-scale properties: A combined experimental and
ab initio
study
/ Rocha-Rodrigues, P (Porto U.) ; Santos, S S M (Porto U.) ; Miranda, I P (Sao Paulo U.) ; Oliveira, G N P (Porto U.) ; Correia, J G (Lisbon, IST) ; Assali, L V C (Sao Paulo U.) ; Petrilli, H M (Sao Paulo U.) ; Araújo, J P (Porto U.) ; Lopes, A M L (Porto U.)
The structural phase transition path from the low-temperature polar structure up to the highest symmetric phase in the hybrid improper ferroelectric Ca$_3$Mn$_2$O$_7$ compound is here investigated at atomic scale. Measurements using the perturbed angular correlation local probe technique are combined with ab initio electronic structure calculations to observe the evolution of the electric field gradient parameters at the Ca site within the 10–1200 K temperature range. [...]
2020 - 10 p.
- Published in : Phys. Rev. B 101 (2020) 064103
Fulltext from publisher: PDF;
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7.
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Ca$_2$MnO$_4$ structural path: Following the negative thermal expansion at the local scale
/ Rocha-Rodrigues, Pedro (Porto U.) ; Santos, Samuel S M (Porto U.) ; Oliveira, Gonçalo N P (Porto U.) ; Leal, Tiago (Porto U.) ; Miranda, Ivan P (Sao Paulo U.) ; dos Santos, António M (ORNL, Oak Ridge (main)) ; Correia, João G (Lisbon, IST) ; Assali, Lucy V C (Sao Paulo U.) ; Petrilli, Helena M (Sao Paulo U.) ; Araújo, João P (Porto U.) et al.
The oxygen octahedral rotations in Ca$_2$MnO$_4$, the first member of the $\textrm{Ca O ( CaMnO}_3)_n$ Ruddlesden-Popper family, is probed through a set of complementary techniques, including temperature-dependent neutron and x-ray diffraction, combined with local probe studies and ab initio calculations. Here we demonstrate the enhancement of the uniaxial negative thermal expansion coefficient from $-1.26 \pm 0.25$ to $-21 \pm 1.8$ ppm/K at the second order $I4_1/acd$ to $I4/mmm$ structural phase transition, providing direct evidence for the corkscrew atomic mechanism. [...]
2020 - 9 p.
- Published in : Phys. Rev. B 102 (2020) 104115
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8.
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9.
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10.
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Evidence of tetragonal distortion as the origin of the ferromagnetic ground state in $\gamma$−Fe nanoparticles
/ Augustyns, V (Leuven U.) ; van Stiphout, K (Leuven U.) ; Joly, V (Leuven U.) ; Lima, T A L (Leuven U.) ; Lippertz, G (Leuven U.) ; Trekels, M (Leuven U.) ; Menéndez, E (Leuven U.) ; Kremer, F (Australian Natl. U., Canberra) ; Wahl, U (IST, Lisbon (main)) ; Costa, A R G (IST, Lisbon (main)) et al.
/Isolde
$\gamma$−Fe and related alloys are model systems of the coupling between structure and magnetism in solids. Since different electronic states (with different volumes and magnetic ordering states) are closely spaced in energy, small perturbations can alter which one is the actual ground state. [...]
2017
- Published in : Phys. Rev. B 96 (2017) 174410
Fulltext: PDF;
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