Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate

a-[ordm Ab initio calculations of the electronic, optical and magnetic properties of copper tungstate CuWO4. a-[ordm Stable antiferromagnetic solution and indirect energy-gap value of 1.5 eV obtained by use of LDA + U. a-[ordm Nice agreement with the experimental values of magnetic moments at Cu sites and O(3) oxygen atomic sites. a-[ordm First time thorough investigation of optical properties of this scintillation material. Ab initio calculations based on the density-functional theory have been employed to study the electronic and magnetic properties of copper tungstate CuWO4, as well as its optical characteristics in the ultraviolet region, up to 40eV. The electronic structure around the band gap is dominated by the O p- and the Cu d-states and it is quite different from the recent spin-restricted calculations of the same compound. The most stable antiferromagnetic state and the values of magnetic moments at Cu sites and O(3) oxygen atomic sites (closest to Cu2+ ions in zigzag antiferromagnetic chains) are in agreement with experiments. The gap is found to be indirect with the acceptable value only after use of the LDA+ U rotationally invariant self-consistent full potential linearized augmented plane wave (FP LAPW) approach. The optical spectra are analyzed, compared, and interpreted in terms of calculated band structures. It is shown that absorption process involves significant energy flow from the O ions to the Cu ions.