The Impact of Local Strain Fields in Noncollinear Antiferromagnetic Films.

Antiferromagnets hosting structural or magnetic order that breaks time reversal symmetry are of increasing interest for "beyond von Neumann" computing applications because the topology of their band structure allows for intrinsic physical properties, exploitable in integrated memory and logic function. One such group are the noncollinear antiferromagnets. Essential for domain manipulation is the existence of small net moments found routinely when the material is synthesized in thin film form and attributed to symmetry breaking caused by spin canting, either from the Dzyaloshinskii-Moriya interaction or from strain. Although the spin arrangement of these materials makes them highly sensitive to strain, there is little understanding about the influence of local strain fields caused by lattice defects on global properties, such as magnetization and anomalous Hall effect. This premise is investigated by examining noncollinear antiferromagnetic films that are either highly lattice mismatched or closely matched to their substrate. In either case, edge dislocation networks are generated and for the former case, these extend throughout the entire film thickness, creating large local strain fields. These strain fields allow for finite intrinsic magnetization in seemingly structurally relaxed films and influence the antiferromagnetic domain state and the intrinsic anomalous Hall effect.

Magnetic and Magneto-Optical Properties of Fe75-xMn25Gax Heusler-like Compounds.

Fe75-xMn25Gax Heusler-like compounds were investigated in a wide range of Fe/Ga ratios while keeping the Mn content constant and equal 25 at% in order to elucidate the interplay between magnetic properties and composition. Materials were prepared by arc-melting from pure elements and subsequently annealed. Experimental investigations were focused on magnetization behavior in a wide temperature range from 4 to 1000 K and magnetic field up to 9 T. Optical and magneto-optical (MO) measurements were employed to shed more light on the magnetic state and electronic structure of investigated materials. Magnetization measurements indicated that in the vicinity of stoichiometry (Fe2MnGa) the compounds are ferro/ferrimagnetic, whereas the Fe-deficient compound is paramagnetic and at high Fe concentration the antiferromagnetic interaction prevails. Theoretical calculations of corresponding ordered and disordered stoichiometric compounds were carried out and compared to the experiment on the level of net magnetic moment as well as magneto-optical spectra. This comparison suggests that the Heusler crystal structure, L21, is not present even close to stoichiometry. Moreover, the comparison of density of states (DOS) for ordered and disordered structures allowed us to explain missing martensitic transformation (MT) in investigated materials.

Giant Piezomagnetism in Mn3NiN.

Controlling magnetism with electric field directly or through strain-driven piezoelectric coupling remains a key goal of spintronics. Here, we demonstrate that giant piezomagnetism, a linear magneto-mechanic coupling effect, is manifest in antiperovskite Mn3NiN, facilitated by its geometrically frustrated antiferromagnetism opening the possibility of new memory device concepts. Films of Mn3NiN with intrinsic biaxial strains of ±0.25% result in Néel transition shifts up to 60 K and magnetization changes consistent with theory. Films grown on BaTiO3 display a striking magnetization jump in response to uniaxial strain from the intrinsic BaTiO3 structural transition, with an inferred 44% strain coupling efficiency and a magnetoelectric coefficient α (where α = d B/d E) of 0.018 G cm/V. The latter agrees with the 1000-fold increase over Cr2O3 predicted by theory. Overall, our observations pave the way for further research into the broader family of Mn-based antiperovskites where yet larger piezomagnetic effects are predicted to occur at room temperature.

Connections between variation principles at the interface of wave-function and density-functional theories.

A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn-Sham effective potentials is examined and extended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb's convex-conjugate functional, which allows for the determination of a potential associated with a given electron density by maximization, yielding the Kohn-Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related; the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework.

Efficient Calculation of Molecular Integrals over London Atomic Orbitals.

The use of London atomic orbitals (LAOs) in a nonperturbative manner enables the determination of gauge-origin invariant energies and properties for molecular species in arbitrarily strong magnetic fields. Central to the efficient implementation of such calculations for molecular systems is the evaluation of molecular integrals, particularly the electron repulsion integrals (ERIs). We present an implementation of several different algorithms for the evaluation of ERIs over Gaussian-type LAOs at arbitrary magnetic field strengths. The efficiencies of generalized McMurchie-Davidson (MD), Head-Gordon-Pople (HGP), and Rys quadrature schemes are compared. For the Rys quadrature implementation, we avoid the use of high precision arithmetic and interpolation schemes in the computation of the quadrature roots and weights, enabling the application of this algorithm seamlessly to a wide range of magnetic fields. The efficiency of each generalized algorithm is compared by numerical application, classifying the ERIs according to their total angular momenta and evaluating their performance for primitive and contracted basis sets. In common with zero-field integral evaluation, no single algorithm is optimal for all angular momenta; thus, a simple mixed scheme is put forward that selects the most efficient approach to calculate the ERIs for each shell quartet. The mixed approach is significantly more efficient than the exclusive use of any individual algorithm.