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oai:figshare.com:article/34041420 2026-10-01T08:05:59Z category_4 category_915 category_7 category_13 category_19 category_21 category_24 category_272 category_873 portal_63 item_type_6 month_year_10_2026

Site-Selective Electronic Structure and Dynamical Softness in the Metallic Antiferromagnet Mn₃CuN Aryan Keshri (22576338) Sourav Chowdhury (4911049) Naveen Goyal (18282296) Anju Ahlawat (5524166) Pushpendra Gupta (18869305) Garima Kaura (19418925) Ram Janay Choudhury (25155303) Moritz Hoesch (1423297) N. Ravishankar (1268289) Manuel Bibes (1623844) A. C. Garcia-Castro (25155306) Sujit Das (1662658) Biochemistry Physical Sciences not elsewhere classified Medicine Genetics Pharmacology Biotechnology Evolutionary Biology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified ∼ 120 k materials design principle individual crystallographic sites cun thin films selective electronic structure electrical transport measurements cun electronic structure robust magnetic framework mn sublattice forms metallic antiferromagnet mn zero temperature coefficient ray absorption spectroscopy local chemical bonding 3 </ sub ray spectroscopy local bonding cun antiperovskite charge transport valent mn magnetic responses magnetic ordering magnetic order establishing mn work provides selectively decoupled principles calculations intimately coupled findings demonstrate effective low dynamical softness correlated antiperovskites combine element collective properties 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 absorption spectroscopy, X-ray magnetic circular dichroism, electrical transport measurements, and first-principles calculations to investigate the site-selective electronic structure of epitaxial metallic antiferromagnetic Mn₃CuN thin films. We reveal an anomalous charge distribution characterized by effective low-valent Mn and subvalent Cu states stabilized by covalent Mn–N–Cu interactions. While the Mn sublattice forms a robust noncollinear antiferromagnetic framework below ∼120 K, the electronically distinct Cu sites remain magnetically inactive yet exhibit pronounced temperature-dependent local structural evolution. Despite the onset of magnetic ordering, Mn₃CuN retains metallic transport with a near-zero temperature coefficient of resistivity (NZ-TCR), indicating minimal coupling between magnetic ordering and charge transport. These findings demonstrate that site-selective electronic structure enables chemically differentiated lattice dynamics while preserving a robust magnetic framework, establishing Mn₃CuN antiperovskite in which electronic, structural, and magnetic responses can be selectively decoupled. This work provides a materials design principle for engineering multifunctional metallic antiperovskites through site-selective electronic structure and local chemical bonding. 2026-10-01T00:00:00Z Text Journal contribution 10.1021/jacs.6c16429.s001 https://figshare.com/articles/journal_contribution/Site-Selective_Electronic_Structure_and_Dynamical_Softness_in_the_Metallic_Antiferromagnet_Mn_sub_3_sub_CuN/34041420 CC BY-NC 4.0