title: Tetragonal crystalline carbon nitrides: theoretical predictions.
abstract: New tetragonal phases of crystalline carbon nitride (CN) and their atomic structures have been identified using a self-consistent-charge density-functional tight-binding method. A tetragonal rocksalt structure provides theoretical support to recent experimental evidence for a stoichiometric CN phase with tetragonal symmetry. A body-centered tetragonal CN phase with 1:1 stoichiometry is predicted to be highly stable and of interesting atomic structure with complicated C-C and N-N dimerizations along the c axis. The cubic-to-tetragonal transitions are carefully examined to understand the underlying mechanism.
authors.affiliation: Department of Physics and High Pressure Science Center, University of Nevada, Las Vegas, 89154, USA.
authors.forename: E
authors.initials: E
authors.lastname: Kim
authors.forename: C
authors.initials: C
authors.lastname: Chen
authors.forename: T
authors.initials: T
authors.lastname: Köhler
authors.forename: M
authors.initials: M
authors.lastname: Elstner
authors.forename: T
authors.initials: T
authors.lastname: Frauenheim