3,869 research outputs found
Re-enchanting the Chinese Sport Spectator - A Postmodern perspective on Sport Marketing in China
The cultural and philosophical heritage of modernism underpinning general marketing management theory imparts profound implications for organisations operating in professional sport. This theoretical paper uses the context of China’s professional football industry to argue that marketing may benefit from a more postmodern approach to marketing management
Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
We use first-principles density functional theory total energy and linear
response phonon calculations to compute the Helmholtz and Gibbs free energy as
a function of temperature, pressure, and cell volume in the flexible
metal-organic framework material MIL-53(Cr) within the quasiharmonic
approximation. GGA and metaGGA calculations were performed, each including
empirical van der Waals (vdW) forces under the D2, D3, or D3(BJ)
parameterizations. At all temperatures up to 500 K and pressures from -30 MPa
to 30 MPa, two minima in the free energy versus volume are found, corresponding
to the narrow pore () and large pore () structures. Critical positive
and negative pressures are identified, beyond which there is only one free
energy minimum. While all results overestimated the stability of the phase
relative to the phase, the best overall agreement with experiment is found
for the metaGGA PBEsol+RTPSS+U+J approach with D3 or D3(BJ) vdW forces. For
these parameterizations, the calculated free energy barrier for the -
transition is only 3 to 6 kJ per mole of Cr(OH)(CHO)
Temperature-dependent dielectric and piezoelectric response of ferroelectrics from first principles
A method for the calculation of the temperature dependence of dielectric and
piezoelectric responses, based on the use of a first-principles effective
Hamiltonian, is described. Results are presented for the ferroelectric
perovskite PbTiO3. While the method includes only the soft-mode contributions
to the responses, it is argued to give a good description of the divergences or
near-divergences of the response functions near the cubic-tetragonal
transition. The expression of the response functions in terms of correlation
functions is used to provide a real-space interpretation of the responses which
clearly distinguishes between PbTiO3 and the related materials BaTiO3 and
KNbO3.Comment: 10 pages, LaTeX (aipproc), three eps figure
Configuration dependence of physical properties of a ferroelectric solid solution
In this article, we motivate the detailed comparison of the physical
properties of individual configurations of a ferroelectric solid solution as a
means toward developing first principles models for these systems. We compare
energies, dielectric constants epsilon_infinity, mode effective charges of
local polar distortions, and the zero temperature piezoelectric behavior of
several ordered Pb_3GeTe_4 supercells. Cluster expansions of these properties
show the importance of second-neighbor effects, which can be related to
symmetry-preserving relaxation and its effect on the symmetry breaking polar
instabilities.Comment: 11 pages, LaTeX (aipproc), 1 eps figur
First Principles Studies of KNbO, KTaO and LiTaO Solid Solutions
KTaO_3-based solid solutions exhibit a variety of interesting physical
phenomena. To better understand these phenomena, we performed first-principles
calculations on [K_{1-x}, Li_x]TaO_3 (KLT) and K[Ta_{1-x}, Nb_x]O_3 (KTN)
supercells. Our results show Li displacements and potential barrier heights in
KLT that are in excellent agreement with values obtained from experimental
fits. Dramatic changes in B-site dynamical charges occur in KTN in response to
changes in near neighbor (nn) coordination. These effects can be explained by
heterogeneity in the local electronic dielectric permittivity.Comment: 4 figure
Liberating the modern Chinese football fan: a theoretical perspective
The cultural and philosophical heritage of modernism underpinning general marketing
management theory imparts profound implications for organisations operating in professional sport. This theoretical paper uses the context of China’s professional football industry to argue that marketing may benefit from a more postmodern approach to marketing management
- …