First-Principles Study on the Electronic Structure of N-Doped Orthorhombic SrHfO3
The electronic properties of N-doped orthorhombic SrHfO3 have been calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory with the local density approximation. From the calculated band structure and density of states, the bandgap reduction is observed due to the presence of the N-2p states in the top of valence bands, which leads to red-shift. Moreover, in order to clarify the charge transfer and bonding properties of N-doped orthorhombic SrHfO3, we have calculated and analysed the charge density.
Zhong Cao, Xueqiang Cao, Lixian Sun, Yinghe He
Q. J. Liu et al., "First-Principles Study on the Electronic Structure of N-Doped Orthorhombic SrHfO3", Advanced Materials Research, Vols. 239-242, pp. 1231-1234, 2011