BaFe2X3 (X= S and Se) are quasi-one-dimensional Mott insulators with a ladder structure that exhibit Stripe- and Block-type antiferromagnetic order, respectively. The ladder arrangement of Fe atoms and strong electron correlations give rise to rich magnetic and orbital phenomena, including pressure-induced superconductivity and orbital-selective electronic states. Both compounds also show resistivity anomalies above the Neel temperature, suggesting that orbital degrees of freedom play an important role in their electronic properties. To clarify the interplay among magnetic order, structural stability, orbital ordering, and transport properties, we performed resistivity measurements and first-principles calculations for BaFe2S3 and BaFe2Se3, systematically comparing candidate magnetic and crystal structures. We find that the magnetic configuration strongly influences the stable crystal structure, orbital ordering, and transport anisotropy, providing a microscopic understanding of the contrasting electronic properties of the two compounds.
In this work, the structural stability, and the electronic and magnetic properties of a novel CeN monolayer derived from the (111) surface of bulk rock salt CeN are investigated using first-principles calculations. Dimensional reduction produces substantial changes in the local atomic environment, decreasing the Ce-N c...
J. M. Hernandez, Jose Jorge Rios Ramirez, G. Cocoletzi et al.· 0 citations
ZnMn2O4 has attracted increasing attention as a multifunctional spinel oxide owing to its structural flexibility and relevance in energy-related applications. Its physical properties are governed by the interplay between cation distribution and magnetic ordering, which strongly influence lattice distortion and vibratio...
Electronic structure, local bonding, and magnetic order are intimately coupled in correlated antiperovskites, making it challenging to distinguish the contributions of individual crystallographic sites to their collective properties. Here, we combine element-specific X-ray spectroscopy, temperature-dependent X-ray ab...
Aryan Keshri, Sourav Chowdhury, Naveen Goyal et al.· Journal of the American Chem...· 0 citations
Monolayer honeycomb borophene oxide (h-B2O) combines exceptional thermodynamic stability with nontrivial topology and prospective superconductivity, yet its thermodynamic behavior remains largely unexplored. Here, we construct an orbital-resolved tight-binding (TB) model based on the boron py and pz orbitals and, throu...
Farid Mohammadi, M. Rahmani, Mahdi Ebrahimi et al.· Physical Chemistry, Chemical...· 0 citations
Chalcogenide perovskites have emerged as promising lead-free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable optoelectronic properties, and low thermal conductivity. Here, we combine molecular dynamics...
E. Fransson, Michael Xu, Prakriti Kayastha et al.· Chemistry of Materials· 0 citations
