Electronic structure of the N-V center in diamond: Theory

Ab initio calculations have been made of possible excited electronic structure of the N-V center in diamond. Molecular-orbital basis states for a center of C3(upsilon) symmetry with n=2, 4, or 6 active electrons, which account fully for spin symmetries of the wave functions, were constructed to permit predictions of level structures, degeneracies, and splitting patterns under the action of several magnetic and nonmagnetic interactions. Detailed predictions of the resulting three models taking spin-orbit, spin-spin, strain, and Jahn-Teller interactions into account are given in the form of term diagrams.