کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1812992 | 1025628 | 2009 | 8 صفحه PDF | دانلود رایگان |
We report nanoscale ab-initio calculations of the linear optical and electronic properties of LaCrO3 in nonmagnetic cubic and rhombohedral phases using the full potential linear augmented plane wave (FP-LAPW) method. In this work the generalized gradient approximation is used for exchange-correlation potential. The dielectric tensor is derived within random-phase approximation. We present results for the band structure, density of states, imaginary and real parts of dielectric tensor, electron energy loss spectroscopy, sum rules, reflectivity, refractive index and extinction coefficient. The regions of transparent, absorption and reflection are discussed. We are not aware of any published experimental or theoretical data for these phases, so our calculations can be used to cover this lack of data for these phases.
Journal: Physica B: Condensed Matter - Volume 404, Issue 21, 15 November 2009, Pages 4007–4014