120 research outputs found
Dynamical Monte Carlo investigation of spin reversals and nonequilibrium magnetization of single-molecule magnets
In this paper, we combine thermal effects with Landau-Zener (LZ) quantum
tunneling effects in a dynamical Monte Carlo (DMC) framework to produce
satisfactory magnetization curves of single-molecule magnet (SMM) systems. We
use the giant spin approximation for SMM spins and consider regular lattices of
SMMs with magnetic dipolar interactions (MDI). We calculate spin reversal
probabilities from thermal-activated barrier hurdling, direct LZ tunneling, and
thermal-assisted LZ tunnelings in the presence of sweeping magnetic fields. We
do systematical DMC simulations for Mn systems with various temperatures
and sweeping rates. Our simulations produce clear step structures in
low-temperature magnetization curves, and our results show that the thermally
activated barrier hurdling becomes dominating at high temperature near 3K and
the thermal-assisted tunnelings play important roles at intermediate
temperature. These are consistent with corresponding experimental results on
good Mn samples (with less disorders) in the presence of little
misalignments between the easy axis and applied magnetic fields, and therefore
our magnetization curves are satisfactory. Furthermore, our DMC results show
that the MDI, with the thermal effects, have important effects on the LZ
tunneling processes, but both the MDI and the LZ tunneling give place to the
thermal-activated barrier hurdling effect in determining the magnetization
curves when the temperature is near 3K. This DMC approach can be applicable to
other SMM systems, and could be used to study other properties of SMM systems.Comment: Phys Rev B, accepted; 10 pages, 6 figure
Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential
We use a density-functional-theory (DFT) approach with a modified
Becke-Johnson exchange plus local density approximation (LDA) correlation
potential (mBJLDA) [semi-local, orbital-independent, producing accurate
semiconductor gaps. see F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401
(2009)] to investigate the electronic structures of zincblende transition-metal
(TM) pnictides and chalcogenides akin to semiconductors. Our results show that
this potential does not yield visible changes in wide TM d-t_{2g} bands near
the Fermi level, but makes the occupied minority-spin p-bands lower by
0.25~0.35 eV and the empty (or nearly empty) minority-spin e_g bands across the
Fermi level higher by 0.33~0.73 eV. Consequently, mBJLDA, having no
atom-dependent parameters, makes zincblende MnAs become a truly half-metallic
(HM) ferromagnet with a HM gap (the key parameter) 0.318eV, being consistent
with experiment. For zincblende MnSb, CrAs, CrSb, CrSe, or CrTe, the HM gap is
enhanced by 19~56% compared to LDA and generalized gradient approximation
results. The improved HM ferromagnetism can be understood in terms of the
mBJLDA-enhanced spin exchange splitting.Comment: 6 pages, 5 figure
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