Search

First principles studies based on density functional theory (DFT) calculations within the generalized gradient approximations (GGA) and GGA + U approach using the full-potential, augmented plane wave + local orbitals (APW + lo) method, as implemented in the WIEN2k code, have been used to investigate the structural, electronic and magnetic properties of spinel-structure LiV2O4, in particular regarding the heavy fermion (HF) behaviour. The calculations were performed for ferromagnetic, anti-ferromagnetic, and ferrimagnetic configurations using two kinds of magnetic structures (tetragonal and rhombohedral). The GGA results showed that the Fermi energy lies in the V 3d (t2g) bands with 1.5 electrons per V atom occupying this band, and the V 3d bands are separated by a ∼1.9 eV energy gap from the O 2p bands and further split into t2g and eg bands with a ∼1.0 eV energy gap, which are in good agreement with the photoelectron spectra. The GGA + U method indicates that the ground state of LiV2O4 is the tetragonal ...

Following Guo, G.-J., and Zhang, Y.-G., 2001, Molec. Phys., 99, 283, which calculates the bulk and shear viscosities of SPC/E water at 30°C and 0.999 g cm−3, further molecular dynamics simulations have been performed at state points of 0°C, −20°C, −40°C, and −60°C along an approximate isobar with the previous state point. SACF and BACF (stress autocorrelation functions related to shear and bulk viscosities, respectively) of high precision have been obtained and compared for their similarities and differences. Shear and bulk viscosities calculated from them showed an increased deviation from real water with decreasing temperature. These correlation functions were then fitted using a uniform two-step relaxation function including a fast oscillatory Kohlrausch law and a slow straightforward Kohlrausch law. The fitting parameters of SACF and BACF have been analysed in detail, and several interesting dynamic phenomena were observed. (1) The oscillation frequency of SACF (44 ~ 48ps−1) for short time intervals a...

Twenty independent equilibrium molecular dynamics simulations were performed in NVE ensemble to calculate the bulk viscosity of water at a temperature of 303 K and a density of 0.999 gcm−3. The energy of each simulation with a production time of 200ps was conserved within 1 part in 104. By stopping the velocity-scaling procedure at a proper step, the energies of independent simulations were specified precisely. This caused the simulations of different start configurations to sample the same NVE ensemble. The shear viscosity of SPC/E water obtained in the present study was 6.5±0.4 × 10−4 Pas, which is in close agreement with a previous calculation in the NVT ensemble (Balasubramanian, S., Mundy, C. J., and Klein, M. L., 1996, J. clzern. Phys., 105, 11 190). The bulk viscosity was 15.5 ± 1.6 × 10−4 Pas, which is 27% smaller than the experimental value. Thus, like its behaviour in predicting the shear viscosity, the SPC/E model also underestimates the bulk viscosity of real water.