13 research outputs found
First-principles study of stability and vibrational properties of tetragonal PbTiO_3
A first-principles study of the vibrational modes of PbTiO_3 in the
ferroelectric tetragonal phase has been performed at all the main symmetry
points of the Brillouin zone (BZ). The calculations use the local-density
approximation and ultrasoft pseudopotentials with a plane-wave basis, and
reproduce well the available experimental information on the modes at the Gamma
point, including the LO-TO splittings. The work was motivated in part by a
previously reported transition to an orthorhombic phase at low temperatures
[(J. Kobayashi, Y. Uesu, and Y. Sakemi, Phys. Rev. B {\bf 28}, 3866 (1983)]. We
show that a linear coupling of orthorhombic strain to one of the modes at Gamma
plays a role in the discussion of the possibility of this phase transition.
However, no mechanical instabilities (soft modes) are found, either at Gamma or
at any of the other high-symmetry points of the BZ.Comment: 8 pages, two-column style with 3 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_pbt
Advances in ab-initio theory of Multiferroics. Materials and mechanisms: modelling and understanding
Within the broad class of multiferroics (compounds showing a coexistence of
magnetism and ferroelectricity), we focus on the subclass of "improper
electronic ferroelectrics", i.e. correlated materials where electronic degrees
of freedom (such as spin, charge or orbital) drive ferroelectricity. In
particular, in spin-induced ferroelectrics, there is not only a {\em
coexistence} of the two intriguing magnetic and dipolar orders; rather, there
is such an intimate link that one drives the other, suggesting a giant
magnetoelectric coupling. Via first-principles approaches based on density
functional theory, we review the microscopic mechanisms at the basis of
multiferroicity in several compounds, ranging from transition metal oxides to
organic multiferroics (MFs) to organic-inorganic hybrids (i.e. metal-organic
frameworks, MOFs)Comment: 22 pages, 9 figure