Prediction of monolayer with intrinsic half-metal ferrimagnetism above room temperature
The design of high-temperature ferrimagnetic materials is highly demanded for next-
generation functional spintronic devices. Here, we propose that the combination of …
generation functional spintronic devices. Here, we propose that the combination of …
Structural and electronic properties of Ta2O5 with one formula unit
Y Tong, H Tang, Y Yang - Computational Materials Science, 2023 - Elsevier
Based on particle swarm optimization (PSO) algorithm and density functional theory (DFT)
calculations, we identify a stable triclinic crystal structure of Ta 2 O 5 (named as γ 1-Ta 2 O 5) …
calculations, we identify a stable triclinic crystal structure of Ta 2 O 5 (named as γ 1-Ta 2 O 5) …
[HTML][HTML] Bonding-unsaturation-dependent superconductivity in P-rich sulfides
X Li, X Zhang, Y Liu, G Yang - Matter and Radiation at Extremes, 2022 - pubs.aip.org
The covalent frameworks found in certain compounds, such as the S–H skeleton in H 3 S
and the H cage in LaH 10, play an essential role in their superconductivity. These …
and the H cage in LaH 10, play an essential role in their superconductivity. These …
High-T c superconductivity of polyhydride Rb 2 MgH 18 with a layered hydrogen structure at high pressure
Since near room-temperature superconductivity is measured in pressurized H3S and
LaH10, H-rich hydrides have served as promising candidates for high-temperature …
LaH10, H-rich hydrides have served as promising candidates for high-temperature …
Discovery of quasi-six-coordinated layered phase of at high temperature and pressure
J Cai, S Liu, W Lu, Y Ji, K Hao, X Zhao, P Ning… - Physical Review …, 2023 - APS
Layered trihalides, mainly formed by metal elements and halogens, are promising
candidates for spintronic devices and van der Waals heterostructures, but are rarely found in …
candidates for spintronic devices and van der Waals heterostructures, but are rarely found in …
Observation of Iron with Eight Coordination in Iron Trifluoride under High Pressure
The chemistry of hypercoordination has been a subject of fundamental interest, especially
for understanding structures that challenge conventional wisdom. The small ionic radii of Fe …
for understanding structures that challenge conventional wisdom. The small ionic radii of Fe …
Crystalline aluminum silicides with electride state and superconductivity under high pressure
Metal-containing silicides are of fundamental interests in the fields of physics, chemistry, and
material science due to their exotic structures and unique properties, such as electride state …
material science due to their exotic structures and unique properties, such as electride state …
Insights into CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual‐Interfacial Sites
W Ji, X Chen, Q Li, K Lin, J Deng… - European Journal of …, 2023 - Wiley Online Library
Cu clusters supported on CeO2 have been reported as a promising and active catalyst for
CO oxidation. However, the identification of interfacial interactions and active sites is still a …
CO oxidation. However, the identification of interfacial interactions and active sites is still a …
Experimental observation of two-dimensional phase in compressed FeF2
Iron difluoride (FeF 2) has attracted considerable attention for its physical characteristics and
practical applications, and its compression behaviors usually play a key role in the in-depth …
practical applications, and its compression behaviors usually play a key role in the in-depth …
Structural Phase Transition and Decomposition of XeF2 under High Pressure and Its Formation of Xe–Xe Covalent Bonds
J Liu, J Zhu, H Yu, Z Zhang, G Wu, A Yao… - Inorganic …, 2024 - ACS Publications
Noble gases with inert chemical properties have rich bonding modes under high pressure.
Interestingly, Xe and Xe form covalent bonds, originating from the theoretical simulation of …
Interestingly, Xe and Xe form covalent bonds, originating from the theoretical simulation of …