Fig. 2: Structural and electronic properties of predicted defects.
From: Discovery of atomic clock-like spin defects in simple oxides from first principles
a Atomic configuration of the XCaVO defects identified in our search (see Fig. 1), where X = Sb, Bi, I is located between the missing cation and anion sites. For X = Sb or Bi, the defect is negatively charged; for X = I, it is positively charged. All defects have C4v symmetry. Red, blue and brown spheres denote oxygen, calcium and dopant atoms, respectively. b Electronic structure of the XCaVO complexes, where we have indicated the zero-phonon line excitation between the a1 and e states. States are labeled following the representation of the C4v group. c and d show the iso-surfaces of the sum of ex and ey defect orbitals, and of the a1 defect orbital, respectively, both with a value of 10−4 Å3/2.
