phase transitionA study of the high-pressure anisotropy of MgO was conducted using first-principles calculations based on density functional theory within the generalized gradient approximations. The pressure dependence of the elastic stiffness coefficients and the anisotropy parameters, in both B1 and B2...
C 2/ m phase-transition has been studied by high- T FTIR analysis on a series of synthetic amphiboles in the Li2O–Na2O–MgO–SiO2–H2O (LNMSH) system. Spectra were collected in the T range 25–450 °C on KBr disks. All examined amphiboles have P 21/ m symmetry at room T . Their...
J. Needs. Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO. Physical Review B, 72(1):014114, Jul 2005.Alfe D, Alfredsson M, Brodholt J, Gillan M, Towler M, and Needs R (2005) Quantum Monte Carlo calculations of the structural ...
Transition Probabilities in the B<sup>1<sup>¿<Transition probabilities for the B 1Σ +– X 1Σ + and the B 1Σ +– A 1Π electronic systems are presented for v=0–4 and J=0–150 in each electronic state. The functional form of the electronic transition moment for the...
Transition probabilities for the B1Σ+–X1Σ+ and the B1Σ+–A1Π electronic systems are presented for v=0–4 and J=0–150 in each electronic state. The functional form of the electronic transition moment for the B–X transition is taken from published ab initio results. The B–A moment...