Journal of physics. Condensed matter : an Institute of Physics journal, 25(8), 085501-085501 (2013-01-25)
A systematic study of electronic structure and band gap states is conducted to analyze the monodoping and charge compensated codoping of rutile TiO(2) with Rh and Nb, using the DFT + U approach. Doping of rutile TiO(2) with Rh atoms induces hybridized
Journal of the American Chemical Society, 135(5), 1719-1722 (2013-01-23)
2H-NbSe(2) is a canonical Charge-Density-Wave (CDW) layered material the structural details of which remained elusive. We report the detailed structure of 2H-NbSe(2) below the CDW transition using a (3 + 2)-dimensional crystallographic approach on single crystal X-ray diffraction data collected
Physical chemistry chemical physics : PCCP, 15(14), 5115-5131 (2013-03-02)
Ab initio DFT calculations of (93)Nb NMR parameters using the NMR-CASTEP code were performed for a series of over fifty individual niobates, and a good agreement has been found with experimental NMR parameters. New experimental and calculated (93)Nb NMR data
Proceedings of the National Academy of Sciences of the United States of America, 110(5), 1623-1627 (2013-01-16)
The competition between proximate electronic phases produces a complex phenomenology in strongly correlated systems. In particular, fluctuations associated with periodic charge or spin modulations, known as density waves, may lead to exotic superconductivity in several correlated materials. However, density waves
We present a theoretical model on the effects of mechanical perturbations on the output power instability of singly-resonant optical parametric oscillators (SR-OPOs). Numerical simulations are performed based on real experimental parameters associated with a SR-OPO designed in our laboratory, which
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