Evidence of coherent c-axis charge transport in underdoped,La2-xSrxCuO4 superconductors

摘要: The electronic structures of 2 X polar (003) surfaces LiCoO2 have been studied using the first-principles. projector augmented-wave (PAW) method within generalized gradient approximation (GGA), based on density functional theory (DFT). Several geometry structure models were considered with different terminations in order to obtain most stable structure. From cleavage energies separation it reveals that, for (003), configuration 0 termination one side and Li other was one. Because exposed Li-O groups easily react electrolytes so that is destroyed, this conclusion can indirectly explain phenomenon coated by MgO possesses more [J. Electrochem. Soc. 149, A466 (2002)]. It also found relaxation considerably large, states (DOS) shows large difference between bulk, with, example, a decrease band gap valance empty region compared bulk. possible reconstruct crystallite.