4 papers
Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
Emily Oliphant, Emmanouil Kioupakis, Wenhao Sun
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their…
Thin-Film Stabilization and Magnetism of η-Carbide Type Iron Nitrides
Baptiste Julien, Abrar Rauf, Liam A. V. Nagle-Cocco +4
Transition-metal nitrides in η-carbide type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to…
Time-Temperature-Transformation (TTT) Diagrams to rationalize the nucleation and quenchability of metastable -LiPS
Akira Miura, Woohyeon Baek, Yuta Fujii +12
-LiPS is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the …
Magnetosynthesis effect on the structure and ground state of Cu-based antiferromagnets
Micaela E. Primer, Anna A. Berseneva, Ayesha Ulde +2
Subtle synthetic variables can have an outsizes influence on the crystal structure and magnetic properties of a material, particularly those of quantum materials. In this work, we…