کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5426552 | 1395890 | 2007 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 Ã 1) surface Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 Ã 1) surface](/preview/png/5426552.png)
We present a comprehensive picture of structural and electronic properties of the TiC(0 0 1)(1 Ã 1) surface. Our investigations are based on first-principles calculations within the local-density approximation of the density-functional theory. Good agreement has been observed between our calculation and experimental data for the atomic geometry of the surface. In particular, the calculated bond lengths between the first-layer C and the second-layer Ti (d1C-2Ti = 2.188 à ) and between the first-layer Ti and the second-layer C (d1Ti-2C = 2.031 à ) are in good agreement with the corresponding experimental values of 2.25 à and 2.14 à , respectively. We have also identified surface electronic states and provided clear support for previously available photoemission measurements. We have further calculated surface phonon modes at the zone centre and at the zone-edge point X using a linear response scheme based on the ab initio pseudopotential method. Our calculated surface phonon results are in excellent agreement with electron energy loss spectroscopy results.
Journal: Surface Science - Volume 601, Issue 18, 15 September 2007, Pages 4025-4028