CrAs Monolayer: Low Buckled 2D Half‐Metal Ferromagnet. Issue 1 (25th October 2019)

• Record Type: Journal Article
• Authors: Rahman, Gul; Jahangirli, Zakir
• Is Part Of: Physica status solidi. Volume 14:Issue 1(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-10-25
• Subjects: 2D half‐metallic properties -- 2D CrAs -- computational physics -- density functional theory -- spintronics; Solid state physics -- Periodicals; 530.4105
• DOI: 10.1002/pssr.201900509
• Languages: English
• ISSNs: 1862-6254

Abstract

Abstract : Ab initio calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of 2D free‐standing honeycomb CrAs. It is shown that CrAs has a low buckled stable structure. Magnetic CrAs has larger buckling than nonmagnetic CrAs. 2D CrAs is a ferromagnetic semiconductor at lattice constant a ≤ 3.71 Å, and above this lattice constant CrAs is a half‐metal ferromagnet. 2D CrAs is shown to be half‐metal ferromagnetic with a magnetic moment of 3.0 μ B per unit cell, at equilibrium structure. The d z 2 orbital of the e g band is completely empty in the spin‐down state, whereas it is almost occupied in the spin‐up state, and the magnetic moment in the e g band is mainly dominated by the d z 2 orbital of Cr. The d z x / d z y and d x y orbitals of the t 2 g band are partially occupied in the spin‐up state and behave like a metal, whereas they are insulators in the spin‐down state. Phonon calculations confirm the thermodynamic stability of 2D CrAs. The ferromagnetic (FM) and antiferromagnetic (AFM) interactions between the Cr atoms reveal that the FM state is more stable than the AFM state of 2D CrAs. Abstract : Ab initio calculations are performed to study the structural, electronic, and magnetic properties of 2D CrAs. It is shown that the low buckled CrAs is a half‐metal ferromagnet with a magnetic moment of 3.0 μ B . Phonon calculations confirm the thermodynamic stability of 2D CrAs. The ferromagnetic (FM) and antiferromagnetic (AFM) interactions between the Cr atoms reveal that the FM state is more stable than the AFM state of 2D‐CrAs.