We present the first systematic studies of the photoinduced phase transition from the ground charge density wave (CDW) state to the normal metallic state in the prototype quasi-1D CDW system K0.3MoO3. Ultrafast nonthermal CDW melting is achieved at the absorbed energy density that corresponds to the electronic energy difference between the metallic and CDW states. The results imply that on the ...

the electronic and magnetic properties of the hypothetical compounds of mc (m=al, ga and in) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. in order to find the most stable phase of mc (m=al, ga and in), we study them in zinc-blende (zb), rocksalt (rs), wurtzite and nias crystal structures. w...

In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study ...

first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

in the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the density function theory (dft). the full potential augmented plane wave plus local orbital (flapw+lo) method was applied using the generalized gradient approximation. the calculated total energies showed that omega phase was more stable than the two other phases. the largest electrical...

An analytical equation of state by Song and Mason is developed to calculate the PVT properties ofmercury. The equation of state is based on the statistical-mechanical perturbation theory of hard convexbodies and can be written as a fifth-order polynomial in the density. There exists three temperaturedependentparameters in the equation of state; the second virial coefficient, an effective molecu...