925 research outputs found
Energetic stability and magnetic properties of Mn dimers in silicon
We present an accurate first-principles study of magnetism and energetics of single Mn impurities and Mn dimers in Si. Our results, in general agreement with available experiments, show that (i) Mn atoms tend to aggregate, the formation energy of dimers being lower than the sum of the separate constituents, (ii) ferromagnetic coupling is favored between the Mn atoms constituting the dimers in p-type Si, switching to an antiferromagnetic coupling in n-type Si, (iii) Mn atoms show donors (acceptor) properties in p-type (n-type) Si, therefore they tend to compensate doping, while dimers being neutral or acceptors allow for Si to be doped p-type. (C) 2004 American Institute of Physics
First-principles characterization of ferromagnetic Mn5Ge3 for spintronic applications
In the active search for potentially promising candidates for spintronic
applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and
perform accurate first-principles FLAPW calculations within density functional
theory. Through a careful investigation of the bulk electronic and magnetic
structure, our results for the total magnetization, atomic magnetic moments,
metallic conducting character and hyperfine fields are found to be in good
agreement with experiments, and are elucidated in terms of a hybridization
mechanism and exchange interaction. In order to assess the potential of this
compound for spin-injection purposes, we calculate Fermi velocities and degree
of spin-polarization; our results predict a rather high spin-injection
efficiency in the diffusive regime along the hexagonal c-axis. Magneto-optical
properties, such as L_2,3 X-ray magnetic circular dichroism, are also reported
and await comparison with experimental data.Comment: 10 pages with 6 figures, to appear in Phys. Rev.
Exceptionally large room-temperature ferroelectric polarization in the novel PbNiO3 multiferroic oxide
We present a study based on several advanced First-Principles methods, of the
recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a
rhombohedral antiferromagnetic insulator which crystallizes in the highly
distorted R3c crystal structure. We find this compound electrically polarized,
with a very large electric polarization of about 100 (\muC/cm)^2, thus even
exceeding the polarization of well-known BiFeO3. PbNiO3 is a proper
ferroelectric, with polarization driven by large Pb-O polar displacements along
the [111] direction. Contrarily to naive expectations, a definite ionic charge
of 4+ for Pb ion can not be assigned, and in fact the large Pb 6s-O 2p
hybridization drives the ferroelectric distortion through a lone-pair mechanism
similar to that of other Pb- and Bi-based multiferroic
Dual nature of improper ferroelectricity in a magnetoelectric multiferroic
Using first principles calculations, we study the microscopic origin of
ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We
obtain the largest ferroelectric polarization observed in the whole class of
improper magnetic ferroelectrics to date. We find that the two proposed
mechanisms for FE in multiferroics, lattice- and electronic-based, are
simultaneously active in this compound: a large portion of the ferroelectric
polarization arises due to quantum-mechanical effects of electron orbital
polarization, in addition to the conventional polar atomic displacements. An
interesting mechanism for switching the magnetoelectric domains by an electric
field via a 180-degree coherent rotation of Mn spins is also proposed.Comment: 6 pages, 4 figures. Submitted for publicatio
Theoretical investigation of magnetoelectric effects in Ba2CoGe2O7
A joint theoretical approach, combining macroscopic symmetry analysis with
microscopic methods (density functional theory and model cluster Hamiltonian),
is employed to shed light on magnetoelectricity in Ba2CoGe2O7. We show that the
recently reported experimental trend of polarization guided by magnetic field
can be predicted on the basis of phenomenological Landau theory. From the
microscopic side, Ba2CoGe2O7 emerges as a prototype of a class of
magnetoelectrics, where the cross coupling between magnetic and dipolar degrees
of freedom needs, as main ingredients, the on-site spin-orbit coupling and the
spin-dependent O p - Co d hybridization, along with structural constraints
related to the noncentrosymmetric structural symmetry and the peculiar
configuration of CoO4 tetrahedrons.Comment: 5 pages, 4 figures, submitted for publicatio
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