Artículos de revistas
Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
Fecha
2008-12Registro en:
Tinte, Silvia Noemi; Shirley, Eric; Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods; Iop Publishing; Journal Of Physics: Condensed Matter; 20; 36; 12-2008; 1-6; 365221
0953-8984
Autor
Tinte, Silvia Noemi
Shirley, Eric
Resumen
We analyze the vibrational effects on the Ti 1s excited states in cubic SrTiO3 and related pre-edge x-ray absorption fine structure using first-principles methods. Ground-state, total-energy and electron-core hole Bethe-Salpeter calculations are performed for different atomic configurations related to eg-symmetry distortions of SrTiO3. From these, we can obtain normal-mode gradients of the electronic excited-state energy, i.e., of the excited-state Born-Oppenheimer surface. This yields the corresponding electron-phonon coupling coefficients that allow us to predict the spectral broadening induced by those vibrational modes.