where [Math Processing Error]H^0 is the dominant electronic term giving the energy with respect to the GS, h is Planck’s constant, μB is the Bohr magneton, ges is the ES Landé g-factor, {[Math Processing Error]S^x,S^y,S^z} are the components of the spin operator [Math Process...
where μB is the Bohr magneton and \({\hat{\mathbf S}}\) is the spin projection operator. Because spin–orbit coupling in h-BN is relatively weak, we assume that the components of the g-tensor are isotropic and nearly equal to the bare value, g ~ 2. The parameters D and E ...
The pseudocore radii of C and B are 1.1 Bohr and 1.1 Bohr, respectively, which are small enough that the overlap of spheres will not occur under applied pressure. All of the structural parameters were fully relaxed by using the Methfessel–Paxton smearing method13 and the conjugate gradient ...