Interface effects at a half-metal/ferroelectric junction

Magnetoelectric effects are investigated ab-initio at the interface between half-metallic and ferroelectric prototypes: Heusler Co$_2$MnSi and perovskite BaTiO$_3$. For the Co-termination ferroelectricity develops in BaTiO$_3$ down to nanometer thicknesses, whereas for the MnSi-termination a paraelectric and a ferroelectric state energetically compete, calling for a full experimental control over the junction atomic configuration whenever a ferroelectric barrier is needed. Switch of the electric polarization largely affects magnetism in Co$_2$MnSi, with magnetoelectric coupling due to electronic hybridization at the MnSi termination and to structural effects at the Co-termination. Half-metallicity is lost at the interface, but recovered already in the subsurface layer.Comment: 4 pages, 3figures, accepted for publication in Appl. Phys. Let

First-principles study of thin magnetic transition-metal silicide films on Si(001)

In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semiconductor heterojunctions. In this work, we present a systematic study of several candidate materials in contact with the Si surface. We employ density-functional theory calculations to address the thermodynamic stability and magnetism of both pseudomorphic CsCl-like $M$Si ($M$=Mn, Fe, Co, Ni) thin films and Heusler alloy $M_2$MnSi ($M$=Fe, Co, Ni) films on Si(001). Our calculations show that Si-termination of the $M$Si films is energetically preferable during epitaxy since it minimizes the energetic cost of broken bonds at the surface. Moreover, we can explain the calculated trends in thermodynamic stability of the $M$Si thin films in terms of the $M$-Si bond-strength and the $M$ 3d orbital occupation. From our calculations, we predict that ultrathin MnSi films are FM with sizable spin magnetic moments at the Mn atoms, while FeSi and NiSi films are nonmagnetic. However, CoSi films display itinerant ferromagnetism. For the $M_2$MnSi films with Heusler-type structure, the MnSi termination is found to have the highest thermodynamic stability. In the FM ground state, the calculated strength of the effective coupling between the magnetic moments of Mn atoms within the same layer approximately scales with the measured Curie temperatures of the bulk $M_2$MnSi compounds. In particular, the Co$_2$MnSi/Si(001) thin film has a robust FM ground state as in the bulk, and is found to be stable against a phase separation into CoSi/Si(001) and MnSi/Si(001) films. Hence this material is of possible use in FM-Si heterojunctions and deserves further experimental investigations.Comment: 13 pages, 8 figure

The importance of thermal disorder and electronic occupation for the T-dependence of the optical conductivity in FeSi and MnSi

The spectral weight (SW) for optical transitions in FeSi and MnSi are calculated as function of temperature by means of LMTO-LDA band calculations. The main effects, caused by structural disorder and electronic Fermi-Dirac distribution, act oppositely on the T-dependence of the SW, while the variation of the magnetic moment in MnSi has only a minor effect. The calculations agree with the experimental findings of an increasing SW in FeSi and a decreasing SW in MnSi as function of T. The results can be understood from the change of the bandstructure with disorder.Comment: (5 pages, 4 figures

Ultrasonic studies of the magnetic phase transition in MnSi

Measurements of the sound velocities in a single crystal of MnSi were performed in the temperature range 4-150 K. Elastic constants, controlling propagation of longitudinal waves reveal significant softening at a temperature of about 29.6 K and small discontinuities at $\sim$28.8 K, which corresponds to the magnetic phase transition in MnSi. In contrast the shear elastic moduli do not show any softening at all, reacting only to the small volume deformation caused by the magneto-volume effect. The current ultrasonic study exposes an important fact that the magnetic phase transition in MnSi, occurring at 28.8 K, is just a minor feature of the global transformation marked by the rounded maxima or minima of heat capacity, thermal expansion coefficient, sound velocities and absorption, and the temperature derivative of resistivity.Comment: 4 pages, 4 figure

Non-quasiparticle states in Co2_2MnSi evidenced through magnetic tunnel junction spectroscopy measurements

We investigate the effects of electronic correlations in the full-Heusler Co$_2$MnSi, by combining a theoretical analysis of the spin-resolved density of states with tunneling-conductance spectroscopy measurements using Co$_2$MnSi as electrode. Both experimental and theoretical results confirm the existence of so-called non-quasiparticle states and their crucial contribution to the finite-temperature spin polarisation in this material.Comment: Repalced Fig. 1. of PRL, 100, 086402 (2008), better k-space resolution for DOS around Fermi energ

Peculiar behavior of the electrical resistivity of MnSi at the ferromagnetic phase transition

The electrical resistivity of a single crystal of MnSi was measured across its ferromagnetic phase transition line at ambient and high pressures. Sharp peaks of the temperature coefficient of resistivity characterize the transition line. Analysis of these data shows that at pressures to ~0.35 GPa these peaks have fine structure, revealing a shoulder at ~ 0.5 K above the peak. It is symptomatic that this structure disappears at pressures higher than ~0.35 GPa, which was identified earlier as a tricritical poin