Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

Crystallization Pathways of Cerium(IV) Phosphates Under Hydrothermal Conditions: A Search for New Phases with a Tunnel Structure

“…Figure shows the IR spectra of Ce(PO 4 )(HPO 4 ) 0.5 (H 2 O) 0.5 , NH 4 Ce 2 (PO 4 ) 3 and (NH 4 ) 2 Ce(PO 4 ) 2 (H 2 O) phases. One can see that the general pattern of the IR spectra of these compounds is almost the same and is characteristic for rare‐earth phosphates, although there are some differences. For example, in the IR spectra of NH 4 Ce 2 (PO 4 ) 3 and (NH 4 ) 2 Ce(PO 4 ) 2 (H 2 O), in contrast to the IR spectrum of Ce(PO 4 )(HPO 4 ) 0.5 (H 2 O) 0.5 , absorption bands at 2800–3300 cm –1 (br) and 1430 cm –1 (s) are observed, which are related to the stretching and bending vibrations of the NH 4 + ion …”

Ruddlesden-Popper phase A2BO4 oxides: Recent studies on structure, electrical, dielectric, and optical properties

“…According to Yamashita et al, the excitation spectra of these orthostannates exhibited broad bands just below the fundamental absorption edges, implying that luminescence centers do not consist of the component elements in the host materials. It was suggested that the Ti containing octahedra are possible luminescence centers in these materials, as it was proposed for earlier investigated Ti-doped Mg SnO and Y Sn O [150,156].…”

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

“…So to calculate the crystal structure, the exchange-correlation effects were described by the conventional local density approximation (LDA) of Ceperley-Alder-Perdew-Zunger (CA-PZ) [ 21 ] and generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof formula (PBE) [ 22 ]. To compute the electronic structure and optical properties, the GGA with additional Hubbard correlation terms, namely the GGA + U approach (where U is the Hubbard energy) [ 23 , 24 ] was applied in addition to LDA and GGA because the GGA + U approach effectively describes the on-site electron-electron repulsion associated with the 4 f narrow bands of lanthanide atoms [ 25 ]. Hubbard U was set as 6.0 eV for the valence f shell of Sm atom which has already been successfully applied in lanthanide compounds [ 25 , 26 , 27 ].…”

“…To compute the electronic structure and optical properties, the GGA with additional Hubbard correlation terms, namely the GGA + U approach (where U is the Hubbard energy) [ 23 , 24 ] was applied in addition to LDA and GGA because the GGA + U approach effectively describes the on-site electron-electron repulsion associated with the 4 f narrow bands of lanthanide atoms [ 25 ]. Hubbard U was set as 6.0 eV for the valence f shell of Sm atom which has already been successfully applied in lanthanide compounds [ 25 , 26 , 27 ]. A plane-wave cut-off energy of 600 eV was employed throughout the calculation process.…”