Structural, electronic and magnetic properties of electron-doped double perovskite Ba2−xLaxCrMoO6 (x=0,1,2): From LMTO-PLW+(LSDA+U) technique

A theoretical study of new polar and magnetic double perovskites for photovoltaic applications

“…22 Here U was set to 4.0 eV and 5.0 eV for the 3d ions Mn and Fe, while the 5d Ta ions were weakly correlated with U = 1.0 and 2.0 eV, which are reasonable for 3d and 5d ions according to the literature. 23–25 To obtain the optical response, one needs to calculate the optical matrix element showing the transition probability of electrons from a lower-energy state to a higher state upon the absorption of an electromagnetic wave. This is possible by sandwiching the momentum operator of an electron between two Kohn–Sham electronic states and taking into account the energy conservation considerations and filled and empty states probabilities for electrons.where ψ KS { i , j } are the Kohn–Sham Hamiltonian's eigenstates (wave functions), ℏω is the incident photon energy, P is the electron momentum operator, f is the Fermi distribution, e is the electron's electric charge, V is the unit cell volume, m is the electron mass, and i and j denote filled initial and empty final states, respectively.…”

“… 22 Here U was set to 4.0 eV and 5.0 eV for the 3d ions Mn and Fe, while the 5d Ta ions were weakly correlated with U = 1.0 and 2.0 eV, which are reasonable for 3d and 5d ions according to the literature. 23–25 To obtain the optical response, one needs to calculate the optical matrix element showing the transition probability of electrons from a lower-energy state to a higher state upon the absorption of an electromagnetic wave. This is possible by sandwiching the momentum operator of an electron between two Kohn–Sham electronic states and taking into account the energy conservation considerations and filled and empty states probabilities for electrons.…”