Spin density in frustrated magnets under mechanical stress: Mn-based antiperovskites

In this paper we present results of our calculations of the non-collinear spin density distribution in the systems with frustrated triangular magnetic structure (Mn-based antiperovskite compounds, Mn_{3}AN (A=Ga, Zn)) in the ground state and under external mechanical strain. We show that the spin density in the (111)-plane of the unit cell forms a "domain" structure around each atomic site but it has a more complex structure than the uniform distribution of the rigid spin model, i.e. Mn atoms in the (111)-plane form non-uniform "spin clouds", with the shape and size of these "domains" being function of strain. We show that both magnitude and direction of the spin density change under compressive and tensile strains, and the orientation of "spin domains" correlates with the reversal of the strain, i.e. switching compressive to tensile strain (and vice versa) results in "reversal" of the domains. We present analysis for the intra-atomic spin-exchange interaction and the way it affects the spin density distribution. In particular, we show that the spin density inside the atomic sphere in the system under mechanical stress depends on the degree of localization of electronic states

Interface-Controlled Ferroelectricity at the Nanoscale

Recent experimental results demonstrate that in thin films ferroelectricity persists down to film thickness of a few unit cells. This finding opens an avenue for novel electronic devices based on ultathin ferroelectrics, but also raises questions about factors controlling ferroelectricity and the nature of the ferroelectric state at the nanoscale. Here we report a first-principles study of KNbO3 ferroelectric thin films placed between two metal electrodes, either SrRuO3 or Pt. We show that the bonding at the ferroelectric-metal interface imposes severe constraints on the displacement of atoms, destroying the bulk tetragonal soft mode in thin ferroelectric films. This does not, however, quench local polarization. If the interface bonding is sufficiently strong the ground state represents a ferroelectric double-domain structure, driven by the intrinsic oppositely-oriented dipole moments at the two interfaces. Although the critical thickness for the net polarization of KNbO3 film is finite - about 1 nm for Pt and 1.8 nm for SrRuO3 electrodes - local polarization persists down to thickness of a unit cell.Comment: 5 pages, 4 figure

Voltage-Induced Switching with Magnetoresistance Signature in Magnetic Nano-Filaments

Large hysteretic resistance changes are reported on sub-100 nm diameter metallic nanowires including thin dielectric junctions. Bi-stable 50% switching in a double junction geometry is modeled in terms of an occupation-driven metal–insulator transition in one of the two junctions, using the generalized Poisson expressions of Oka and Nagaosa (2005 Phys. Rev. Lett. 95 266403). It illustrates how a band bending scheme can be generalized for strongly correlated electron systems. The magnetic constituents of the nanowires provide a magnetoresistive signature of the two resistance states, confirming our model and enabling a four states device application

Curie temperature of FePt:B\u3csub\u3e2\u3c/sub\u3eO\u3csub\u3e3\u3c/sub\u3e nanocomposite films

We report results on experimental and theoretical studies of structural and magnetic properties of FePt: B2O3 nanocomposite films. It was found for films prepared by magnetron sputtering with subsequent annealing that lattice parameters a and c of fct FePt change with significantly different rates with increase of the B2O3 fraction. As a consequence, fundamental magnetic properties change markedly, with the Curie temperature decreasing by 36% for 25% FePt volume fraction compared with the bulk value. Using an ab initio parametrization of magnetic interactions, we propose statistical model of thermal fluctuations in fct FePt, which explains these observations. Our modeling results demonstrate that the observed phenomena originate in the variation of the exchange interaction parameters with the changes in the c/a ratio. We find that the main factor of this variation is the increase of the difference between the in-plane and interplane exchange interactions as c/a decreases from its bulk value due to stress exerted by the B2O3 matrix

Theoretical Study of the Magnetic Ordering in Rare-Earth Compounds with Face-Centered-Cubic Structure

We present a detailed theoretical study of the magnetic ordering in heavy rare-earth compounds with a face-centered-cubic structure. In addition to the exchange interactions which are counted up to the third nearest neighbors, the effect of the dipolar interactions and magnetic anisotropic effect are also included in our model Hamiltonian. The interactions parameters are obtained from first-principles band-structure calculations by fitting the total energies of different magnetic configurations to the Heisenberg Model. Thus from utilizing the Monte Carlo simulations, we explained the formation of different magnetic structures in the rare-earth compounds