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Spanish Agencia Estatal de Investigacion supported this work through grants PID2019- 105325RB-C32, PID2021-122585NB-C21-2, PGC2021-125518NB-I00 and RED2022-134388-T cofinanced by EU FEDER funds. A.O.R. acknowledges the European Union NextGenerationEU/PRTR for grants TED2021-129457B-I00 and CNS2023-144958. JSR acknowledges the Spanish Ministry of Science and Innovation, through the predoctoral contract PRE2020-096178. His research has also been partially funded by the Eurofusion Enable Research grant CfP-FSD-AWP21-ENR-01. The authors thankfully acknowledgethe computer resources and technical support provided by MareNostrum5 (RES-AECT-2024-2-0010), the Malta-Consolider Supercomputing center, and the Centre for Supercomputation and Visualisation in Madrid (CeSViMa).
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Suarez-Recio, JorgeAuthorSolving Static and Dynamic Disorder in Cu4TiTe4: Crystal Structure and Thermodynamic Properties
Publicated to:Inorganic Chemistry. 64 (7): 3223-3234 - 2025-02-07 64(7), DOI: 10.1021/acs.inorgchem.4c04585
Authors: Suarez-Recio, Jorge; Lobato, Alvaro; Izquierdo-Ruiz, Fernando; Franco, Ruth; Otero-de-la-Roza, Alberto; Recio, J Manuel
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Abstract
Cu4TiTe4 shows positional disorder because one of the copper atoms does not occupy a precise position in the unit cell. This fact complicates the development of simple and reliable crystalline models capable of capturing the promising thermodynamic and optical properties of Cu4TiTe4. Here, we select practical supercells accounting for the different Cu atomic environments in the crystal and identify nonequivalent structural configurations. Their electronic energies and thermodynamic properties are calculated by coupling DFT and the quasi-harmonic approximations. Average values corresponding to the experimentally observed Cu4TiTe4 structure are obtained introducing Boltzmann weights based on the total energy of these configurations. For Cu4TiTe4, differences in the calculated properties among the 16 nonequivalent configurations of its 2 x 2 x 1 supercell demonstrate the inadequacy of focusing just on a single configuration. After calculating the energy barriers associated with the diffusion of the disordered copper atoms among its four equivalent positions (lower than 0.5 eV), we evidence the importance of taking into account this dynamic disorder, which reveals a negative thermal expansion for this telluride at low temperatures, not found under the static disorder approach.
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Bibliometric impact. Analysis of the contribution and dissemination channel
The work has been published in the journal Inorganic Chemistry due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position 8/44, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Inorganic & Nuclear.
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Leadership analysis of institutional authors
There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (SUAREZ RECIO, JORGE) .