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1.
J Am Chem Soc ; 145(40): 21925-21936, 2023 Oct 11.
Artigo em Inglês | MEDLINE | ID: mdl-37696655

RESUMO

Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin-film transistors. In comparison to oxide counterparts, chalcogenides have demonstrated higher mobility and p-type dopability, owing to larger orbital overlaps between metal-X covalent chemical bondings and higher-energy valence bands derived by p-orbitals. Despite the potential of chalcogenides, the number of successfully synthesized compounds remains relatively low compared to that of oxides, suggesting the presence of numerous unexplored chalcogenides with fascinating physical characteristics. In this study, we implemented a systematic high-throughput screening process combined with first-principles calculations on ternary chalcogenides using 34 crystal structure prototypes. We generated a computational material database containing over 400,000 compounds by exploiting the ion-substitution approach at different atomic sites with elements in the periodic table. The thermodynamic stabilities of the candidates were validated using the chalcogenides included in the Open Quantum Materials Database. Moreover, we trained a model based on crystal graph convolutional neural networks to predict the thermodynamic stability of novel materials. Furthermore, we theoretically evaluated the electronic structures of the stable candidates using accurate hybrid functionals. A series of in-depth characteristics, including the carrier effective masses, electronic configuration, and photovoltaic conversion efficiency, was also investigated. Our work provides useful guidance for further experimental research in the synthesis and characterization of such chalcogenides as promising candidates, as well as charting the stability and optoelectronic performance of ternary chalcogenides.

2.
Adv Sci (Weinh) ; 10(17): e2206772, 2023 06.
Artigo em Inglês | MEDLINE | ID: mdl-37078807

RESUMO

Magnetic refrigeration offers an energy efficient and environmental friendly alternative to conventional vapor-cooling. However, its adoption depends on materials with tailored magnetic and structural properties. Here a high-throughput computational workflow for the design of magnetocaloric materials is introduced. Density functional theory calculations are used to screen potential candidates in the family of MM'X (M/M' = metal, X = main group element) compounds. Out of 274 stable compositions, 46 magnetic compounds are found to stabilize in both an austenite and martensite phase. Following the concept of Curie temperature window, nine compounds are identified as potential candidates with structural transitions, by evaluating and comparing the structural phase transition and magnetic ordering temperatures. Additionally, the use of doping to tailor magnetostructural coupling for both known and newly predicted MM'X compounds is predicted and isostructural substitution as a general approach to engineer magnetocaloric materials is suggested.

3.
J Phys Condens Matter ; 51(2)2022 Nov 11.
Artigo em Inglês | MEDLINE | ID: mdl-36322978

RESUMO

Based on first-principles calculations, the anomalous Hall conductivity (AHC) and anomalous Nernst conductivities (ANCs) of the XMnP (X = Ti, Zr, Hf) compounds are evaluated, and the possibility to tailor such properties in compounds susceptible to changing the magnetization directions is also investigated. We observe large changes in the calculated AHC and ANC for different magnetization directions that are originating from changes in the band structure all over the whole Brillouin zone. Our study gives a promising clue on engineering magnetic intermetallic compounds for tunable transverse thermoelectric applications.

4.
Adv Mater ; 34(11): e2108793, 2022 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-34856022

RESUMO

Materials with strong magnetostructural coupling have complex energy landscapes featuring multiple local ground states, thus making it possible to switch among distinct magnetic-electronic properties. However, these energy minima are rarely accessible by a mere application of an external stimuli to the system in equilibrium state. A ferromagnetic ground state, with Tc above room temperature, can be created in an initially paramagnetic alloy by nonequilibrium nanostructuring. By a dealloying process, bulk chemically disordered FeRh alloys are transformed into a nanoporous structure with the topology of a few nanometer-sized ligaments and nodes. Magnetometry and Mössbauer spectroscopy reveal the coexistence of two magnetic ground states, a conventional low-temperature spin-glass and a hitherto-unknown robust ferromagnetic phase. The emergence of the ferromagnetic phase is validated by density functional theory calculations showing that local tetragonal distortion induced by surface stress favors ferromagnetic ordering. The study provides a means for reaching conventionally inaccessible magnetic states, resulting in a complete on/off ferromagnetic-paramagnetic switching over a broad temperature range.

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