The quadrupole splitting in the <Superscript>23</Superscript>Na nuclear magnetic resonance (NMR) spectrum of the hexanuclear ferric wheel Na@Fe<Subscript>6</Subscript>(tea)<Subscript>6</Subscript> <Superscript>+</Superscript> has been computed via an evaluation of the electric-field gradient (EFG) at the Na nucleus in the framework of density-functional theory (DFT). The simulated spectrum is...</superscript></subscript></subscript></superscript>

By diagonalizing the 120×120 complete energy matrices for d<Superscript>3</Superscript> ion in trigonal crystal field, which contains the electrostatic interaction, the trigonal field as well as the spin-orbit interaction, the unified calculation of the whole optical and EPR spectra for ruby are made. And matrix elements...</superscript>

Motivated by the recent experimental studies on layered ferromagnetic metallic system GdI<Subscript>2</Subscript>  and its doped variant GdI<Subscript>2</Subscript>H<Subscript>x</Subscript> we develop a model to understand their ground state magnetic phase diagram. Based on first principle electronic structure calculations we write down a phenomenological...</subscript></subscript></subscript>