ﻻ يوجد ملخص باللغة العربية
The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C82 are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we can relate their principal axes to the coordinate frame of the molecule, finding that the g-tensor is not axially symmetric. The Sc bond with the cage is partly covalent and partly ionic. Most of the electron spin density is distributed around the carbon cage, but 5% is associated with the scandium d_yz orbital, and this drives the observed anisotropy.
Hexagonal rare-earth ferrite RFeO$_3$ family represents a unique class of multiferroics exhibiting weak ferromagnetism, and a strong coupling between magnetism and structural trimerization is predicted. However, the hexagonal structure for RFeO$_3$ r
Time differential perturbed angular gamma-gamma-correlation (TDPAC) method on 111Cd nuclei probes inserted in ZrZn1.9 is used to measure the magnetic hyperfine fields (MHF) at Zr and Zn sites and the electric field gradient (EFG) Vzz at Zn sites as a
We point out that contrary to a recent suggestion by Boero et al. (PRL 78, 887 (1997)) the +1 charge state of the oxygen vacancy in alpha-quartz cannot be invoked as a candidate E center in alpha-quartz and silica.
We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in the ABINIT electronic structure package within the first-principles d
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA), generalized-gradient ap