Magnetic exchange interactions in SrMnO${}_3$

Abstract

We calculate Heisenberg-type magnetic exchange interactions for SrMnO${}_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our total energy calculations using density functional theory (DFT) indicate a transition from antiferromagnetic to ferromagnetic coupling for increasing interatomic distances, corresponding to a sign change of the nearest neighbor exchange interaction. This sign change cannot easily be understood from a standard superexchange mechanism. Furthermore, the exchange interaction strongly depends on the corresponding reference state. This "non-Heisenberg" behavior increases with increasing volume and is also confirmed through non-collinear DFT calculations. An orbital- and energy-resolved decomposition of the exchange coupling suggests that an increased partial occupancy of $e_g$ orbitals near the Fermi level is crucial both for the sign change and the non-Heisenberg behavior of the nearest neighbor interaction. Furthermore, even though both $e_g$ and $t_{2g}$ contributions to the exchange interactions decay exponentially for large inter-atomic distances, the $e_g$ contribution remains surprisingly strong over relatively large distances along the crystal axes.

10 pages, 9 figures

References in corpus (18)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Colossal Magnetoresistant Materials: The Key Role of Phase Separation
• Maximally localized Wannier functions: Theory and applications
• Double Exchange Alone Does Not Explain the Resistivity of $L{a}_{1-x}S{r}_{x}Mn{O}_3$
• Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles
• Epitaxial-strain-induced multiferroicity in SrMnO${}_3$ from first principles
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach
• Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
• Exchange interactions and frustrated magnetism in single-side hydrogenated and fluorinated graphene
• Coupling and competition between ferroelectricity, magnetism, strain and oxygen vacancies in AMnO3 perovskites
• Biquadratic and ring exchange interactions in orthorhombic perovskite manganites
• Exchange interactions in transition metal oxides: The role of oxygen spin polarization
• Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites
• Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+$U$ calculations
• First-Principles-Based Strain and Temperature Dependent Ferroic Phase Diagram of SrMnO${}_3$
• Analysis of the electric field gradient in the perovskites SrTiO3 and BaTiO3: density functional and model calculations

Cited by in corpus (8)

• TB2J: a python package for computing magnetic interaction parameters
• Hierarchy of magnon entanglement in antiferromagnets
• Strain driven antiferromagnetic exchange interaction in SrMnO${}_3$ probed by phase shifted Spin Hall magnetoresistance
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice
• Impact of chemical disorder on magnetic exchange interactions in L1${}_0$-FeNi (tetrataenite)
• Magnetic and ferroelectric properties of Sr${}_{1-x}$Ba${}_x$MnO${}_3$ from first principles
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals