4,121 research outputs found
Electronic structure and magnetism in doped semiconducting half-Heusler compounds
We have studied in details the electronic structure and magnetism in M (Mn
and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn
(XMYZ) in a wide concentration range using local-spin density
functional method in the framework of tight-binding linearized muffin tin
orbital method(TB-LMTO) and supercell approach. Our calculations indicate that
some of these compounds are not only ferromagnetic but also half-metallic and
may be useful for spintronics applications. The electronic structure of the
doped systems is analyzed with the aid of a simple model where we have
considered the interaction between the dopant transition metal (M) and the
valence band X-Z hybrid. We have shown that the strong X-d - M-d interaction
places the M-d states close to the Fermi level with the M-t states lying
higher in energy in comparison to the M-e states. Depending on the number
of available d-electrons, ferromagnetism is realized provided the d-manifold is
partially occupied. The tendencies toward ferromagnetic(FM) or
antiferromagnetic(AFM) behavior are discussed within Anderson-Hasegawa models
of super-exchange and double-exchange. In our calculations for Mn doped NiTiSn,
the strong preference for FM over AFM ordering suggests a possible high Curie
temperature for these systems.Comment: 14 pages, 6 figure
Two Dimensional Spin-Polarized Electron Gas at the Oxide Interfaces
The formation of a novel spin-polarized 2D electron gas at the LaMnO
monolayer embedded in SrMnO is predicted from the first-principles
density-functional calculations. The La (d) electrons become confined in the
direction normal to the interface in the potential well of the La layer,
serving as a positively-charged layer of electron donors. These electrons
mediate a ferromagnetic alignment of the Mn t spins near the interface
via the Anderson-Hasegawa double exchange and become, in turn, spin-polarized
due to the internal magnetic fields of the Mn moments.Comment: 5 pages, 6 figure
Strain and Electric Field Modulation of the Electronic Structure of Bilayer Graphene
We study how the electronic structure of the bilayer graphene (BLG) is
changed by electric field and strain from {\it ab initio} density-functional
calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal
stacked structures are considered. The BLG is a zero-gap semiconductor like the
isolated layer of graphene. We find that while strain alone does not produce a
gap in the BLG, an electric field does so in the Bernal structure but not in
the hexagonal structure. The topology of the bands leads to Dirac circles with
linear dispersion in the case of the hexagonally stacked BLG due to the
interpenetration of the Dirac cones, while for the Bernal stacking, the
dispersion is quadratic. The size of the Dirac circle increases with the
applied electric field, leading to an interesting way of controlling the Fermi
surface. The external electric field is screened due to polarization charges
between the layers, leading to a reduced size of the band gap and the Dirac
circle. The screening is substantial in both cases and diverges for the Bernal
structure for small fields as has been noted by earlier authors. As a biproduct
of this work, we present the tight-binding parameters for the free-standing
single layer graphene as obtained by fitting to the density-functional bands,
both with and without the slope constraint for the Dirac cone.Comment: 7 pages, 7 figure
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