Magnetic phase separation in the EuPdSn 2 ground state
A Martinelli, D Ryan, J Sereni, C Ritter… - Journal of Materials …, 2023 - pubs.rsc.org
The chemical bonding, structural and magnetic properties of EuPdSn2 have been
investigated by DFT, synchrotron X-ray and neutron powder diffraction and 151Eu …
investigated by DFT, synchrotron X-ray and neutron powder diffraction and 151Eu …
[HTML][HTML] Boosting heterogeneous catalyst discovery by structurally constrained deep learning models
The discovery of new catalysts is one of the significant topics of computational chemistry as it
has the potential to accelerate the adoption of renewable energy sources. Recently …
has the potential to accelerate the adoption of renewable energy sources. Recently …
Hybrid dft/data-driven approach for searching for new quasicrystal approximants in sc-x (x= rh, pd, ir, pt) systems
Intermetallic compounds formed by two or more metals are characterized by wide structural
diversity. The design of complex intermetallics, such as quasicrystals or their approximants …
diversity. The design of complex intermetallics, such as quasicrystals or their approximants …
La2Pd3Ge5 and Nd2Pd3Ge5 Compounds: Chemical Bonding and Physical Properties
R Freccero, S De Negri, G Rogl, G Binder… - Inorganic …, 2021 - ACS Publications
The two La2Pd3Ge5 and Nd2Pd3Ge5 compounds, crystallizing in the oI 40-U2Co3Ge5
crystal structure, were targeted for analysis of their chemical bonding and physical …
crystal structure, were targeted for analysis of their chemical bonding and physical …
Flux Growth, Crystal Structure, and Chemical Bonding of Yb2PdGe3, an AlB2 Superstructure within the Rare-Earth Series
R Freccero, LCJ Pereira, P Solokha… - Inorganic …, 2023 - ACS Publications
The complete structure revision of the RE 2PdGe3 (RE= rare-earth metal) series revealed
that Yb2PdGe3 is the only AlB2 ordered superstructure. Good-quality single crystals of this …
that Yb2PdGe3 is the only AlB2 ordered superstructure. Good-quality single crystals of this …
Doping position estimation for FeRh-based alloys
FeRh-based alloys have attracted significant attention due to their magnetic phase transition
and significant magnetocaloric effects. These properties position them as promising …
and significant magnetocaloric effects. These properties position them as promising …
The Mott-Jones Hamilton Population: Energetics of Fermi Sphere–Jones Zone Interactions in Intermetallic Structures
LC Garman, DC Fredrickson - The Journal of Physical Chemistry …, 2024 - ACS Publications
The Mott–Jones (MJ) model is a classic approach to understanding the electronic stability of
metals, alloys, and intermetallic phases with nearly-free electron bands. Here, pseudogaps …
metals, alloys, and intermetallic phases with nearly-free electron bands. Here, pseudogaps …
[HTML][HTML] The La2Pd3 (Si, Ge) 5 complete solid solution: Crystal structure, chemical bonding, and volume chemistry
R Freccero, P Solokha, S De Negri - Journal of Alloys and Compounds, 2024 - Elsevier
Abstract The La 2 Pd 3 Si 5 intermetallic and the La 2 Pd 3 (Si x Ge 1-x) 5 solid solution were
targeted for structural and computational investigations. The ternary compound and …
targeted for structural and computational investigations. The ternary compound and …
[HTML][HTML] Novel compounds in the Sc-rich part of the systems Sc-{Co, Pd, Pt}-Ga: Structure and bonding
The present paper comprises a detailed structural analysis of two novel compounds in the
Sc-Co-Ga system: τ 3-Sc 50 Co 13 Ga 3 (space group Fm-3; ε-Mg 26-x Ag 7+ x type), and τ 4 …
Sc-Co-Ga system: τ 3-Sc 50 Co 13 Ga 3 (space group Fm-3; ε-Mg 26-x Ag 7+ x type), and τ 4 …
Graph neural networks for predicting structural stability of Cd-and Zn-doped γ-CsPbI3
Computational modeling of disordered crystal structures is essential for the study of
composition–structure–property relations for many families of functional materials. Efficient …
composition–structure–property relations for many families of functional materials. Efficient …