Search results for "PARAMELACONITE"
showing 2 items of 2 documents
Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy
2012
International audience; A combined experimental and theoretical study is reported on the vibrational properties of tenorite CuO and paramelaconite Cu4O3. The optically active modes have been measured by Raman scattering and infrared absorption spectroscopy. First-principles calculations have been carried out with the LDA+U approach to account for strong electron correlation in the copper oxides. The vibrational properties have been computed ab initio using the so-called direct method. Excellent agreement is found between the measured Raman and infrared peak positions and the calculated phonon frequencies at the Brillouin zone center, which allows the assignment of all prominent peaks of the…
Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3
2014
Abstract An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu 4 O 3 is reported. The insulating, mixed-valence character of Cu 4 O 3 is elucidated by analyzing the band structure and the spin-orbital symmetry of the Cu-3 d hole states. Exchange coupling constants between Cu 2+ ions are computed which confirm the frustrated antiferromagnetism of the spin lattice. The lattice dynamics is studied from first principles and main features of the vibrational spectrum are assigned to the different chemical species Cu + , Cu 2+ and O. The thermodynamic stability of Cu 4 O 3 is investigated by calculating the free energy of the decompositio…