6533b7d0fe1ef96bd125a19f

RESEARCH PRODUCT

<title>Quantum chemistry studies of the O K-edge x-ray absorption in WO<formula><inf><roman>3</roman></inf></formula> and AWO<formula><inf><roman>3</roman></inf></formula></title>

subject

description

In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three different first principles approaches: (i) fullmultiple- scattering (FMS) formalism (the real-space FEFF code), (ii) hybrid density functional theory (DFT) method with partial incorporation of exact Hartree-Fock exchange using formalism of the linear combination of atomic orbitals (LCAO) as implemented in the CRYSTAL code; (iii) plane-wave DFT method using formalism of the projectoraugmented waves (PAW) as implemented in the VASP code.