Magnetism of chromia

Abstract

The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic configurations are very well fitted by the Heisenberg Hamiltonian with strong exchange interaction with two nearest neighbors and additional weak interaction up to the fifth neighbor shell. These energies are insensitive to the position of the oxygen states, indicating that magnetism in Cr2O3 is dominated by direct exchange. The Neel temperature is calculated using the pair-cluster approximation for localized quantum spins of magnitude 3/2. Very good agreement with experiment is found for all properties including the equilibrium volume, spectral density, local magnetic moment, band gap, and the Neel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott-Hubbard type.

6 pages, 2 eps figures

References in corpus (2)

• Correlated metals and the LDA+U method
• Magnetostructural effects and phase transition in Cr_2O_3 under pressure

Cited by in corpus (22)

• Robust isothermal electric switching of interface magnetization: A route to voltage-controlled spintronics
• Chern-Simons orbital magnetoelectric coupling in generic insulators
• Microscopic theory of temperature-dependent magnetoelectric effect in Cr2O3
• Nanoscale mechanics of antiferromagnetic domain walls
• Magnetophononics: ultrafast spin control through the lattice
• Voltage control of magnon spin currents in antiferromagnetic Cr2O3
• Influence of strain and chemical substitution on the magnetic anisotropy of antiferromagnetic Cr${}_2$O${}_3$: an ab-initio study
• Observation of a charge-neutral muon-polaron complex in antiferromagnetic Cr${}_2$O${}_3$
• On the sign of the linear magnetoelectric coefficient in Cr${}_2$O${}_3$
• Microscopic origin of the structural phase transitions at the Cr2O3 (0001) surface
• Persistent exchange splitting in a chiral helimagnet Cr1/3NbS2
• Surface-symmetry-driven Dzyaloshinskii--Moriya interaction and canted ferrimagnetism in collinear magnetoelectric antiferromagnet Cr${}_2$O${}_3$
• Magnons in antiferromagnetic bcc-Cr and Cr${}_2$O${}_3$ from time-dependent density functional theory
• SMART: Secure Magnetoelectric AntifeRromagnet-Based Tamper-Proof Non-Volatile Memory
• First-principles microscopic model of exchange-driven magnetoelectric response with application to Cr${}_2$O${}_3$
• Characterizing and Overcoming Surface Paramagnetism in Magnetoelectric Antiferromagnets
• Magnon and photon blockade in a hybrid antiferromagnet-cavity quantum system
• Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations
• Revisiting thermodynamics in (LiF, NaF, KF, CrF2)-CrF3 by first-principles calculations and CALPHAD modeling
• A quantum heat engine based on dynamical materials design
• Quantum-Confined Tunable Ferromagnetism on the Surface of a van der Waals Antiferromagnet NaCrTe2
• Sub-unit cell engineering of CrVO${}_3$ superlattice thin films