Lattice instability in the AlMgB14 structure

The lattice dynamics of the AlMgB14 structure is characterized by phonon vibrational modes that are calculated from first-principles methods. The stoichiometric composition of AlMgB14 is found to have three soft phonon modes, which have displacements associated with metal atoms vibrating against the B lattice. This lattice instability is believed to be associated with the occupation of electronic states in the conduction bands. The off-stoichiometric occupation sweeps the Fermi level from the conduction band into the gap, and as a result the observed soft phonon modes are driven away. Based on a simple electron counting scheme, as also discussed by Mori [39], it is observed that stable XYB14 compounds have between 15 and 16 electrons contributed to the B-lattice from the metal species.