Compensated Half-metallicity in the Trigonally Distorted Perovskite-type NiCrO${}_3$

Abstract

Using first principles calculations, we investigate the electronic and magnetic properties of the trigonally distorted (R-3c) perovskite-derived NiCrO${}_3$. Within the local spin density approximation (LSDA), our calculations show that this system is an exactly compensated half-metal (CHM). The local spin moments of Cr 2.04, and antialigned Ni -1.41 and three oxygens -0.63 (in the units of ${\mu }_B$), indicate high spin S=3/2 Cr${}^{3+}$ and S=3/2 (NiO${}_3$)${}^{3-}$ units. Considering reasonable values of the on-site Coulomb repulsion U on both Ni and Cr ions with LDA+U approach, this system becomes an insulator (as reported by Chamberland and Cloud) having a narrow gap in the spin-up channel, whereas the other channel has a large gap of ~3 eV. Although inclusion of U seemingly leads to the transition Ni${}^{2+}-->highspinS=3/2Ni$^{3+}$,consistentwiththeexperimentallyobservedeffectivemoment,thezeronetmomentremainsunchangedduetoeitherreductionofoxygenlocalmomentsorenhancementofCrlocalmoment.Compressionofvolumeby10$_3$ and provide another route to search for CHM, which is a property sought by many.

5 pages, 5 embedded figures, (To be published in PRB rapid Commun.)

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Cited by in corpus (4)

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• Evaluation of Half-metallic Antiferromagnetism in ${\mathcal{A}}_2$CrFeO${}_6$ ({$\mathcal{A}$}=La, Sr
• Half-metallic Ferrimagnetism Driven by Coulomb Enhanced Spin-Orbit Coupling in PdCrO3