Spin-polarized electronic structure of Mn-IV-V2 chalcopyrites

Doron Naveh, Leeor Kronik

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


We present ab initio density functional theory calculations for the electronic structure of chalcopyrite Mn-IV-V2, with IV = (Si,Ge) and V = (N,P,As), in their ferromagnetic phase. We find that the P and As containing compounds (some of which been recently synthesized) are normal ferromagnetic metals and are therefore of limited use for spintronic applications. The N containing compounds, however, are predicted to be semiconducting, with a valence band that has a wide energy range with 100% spin polarization. As such, they emerge as interesting candidate materials for spin-polarized transport.

Original languageEnglish
Pages (from-to)2159-2163
Number of pages5
JournalPhysica Status Solidi (B): Basic Research
Issue number9
StatePublished - Jul 2006
Externally publishedYes


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