Dielectric properties of nanoscale multi-component systems: A first principles computational study Export

@article{citeulike:6010058, abstract = {Abstract\ \ A new method has been developed within the framework of density functional theory to aid in the study of the dielectric properties of multi-component systems, with explicit treatment of surface and interface effects. Specially, we have determined the position dependent dielectric constant profiles for Si–SiO2 and SiO2-polymer systems. We find that at regions close to surfaces and interfaces, the dielectric constant is enhanced compared to the corresponding bulk values. In interior regions, the dielectric constant approaches the corresponding bulk values. The calculated optical and static dielectric constant values of these systems are in excellent agreement with experimental results, and other more involved computational treatments.}, author = {Shi, N. and Ramprasad, R.}, citeulike-article-id = {6010058}, citeulike-linkout-0 = {http://dx.doi.org/10.1007/s10820-006-9034-9}, citeulike-linkout-1 = {http://www.springerlink.com/content/b275034520u71420}, day = {1}, doi = {10.1007/s10820-006-9034-9}, journal = {Journal of Computer-Aided Materials Design}, keywords = {dielectric, siesta}, month = {April}, number = {1}, pages = {133--139}, posted-at = {2009-10-26 14:37:34}, priority = {2}, title = {Dielectric properties of nanoscale multi-component systems: A first principles computational study}, url = {http://dx.doi.org/10.1007/s10820-006-9034-9}, volume = {14}, year = {2007} }

TY - JOUR ID - citeulike:6010058 L3 - citeulike-article-id:6010058 N2 - Abstract  A new method has been developed within the framework of density functional theory to aid in the study of the dielectric properties of multi-component systems, with explicit treatment of surface and interface effects. Specially, we have determined the position dependent dielectric constant profiles for Si–SiO2 and SiO2-polymer systems. We find that at regions close to surfaces and interfaces, the dielectric constant is enhanced compared to the corresponding bulk values. In interior regions, the dielectric constant approaches the corresponding bulk values. The calculated optical and static dielectric constant values of these systems are in excellent agreement with experimental results, and other more involved computational treatments. IS - 1 JF - Journal of Computer-Aided Materials Design EP - 139 TI - Dielectric properties of nanoscale multi-component systems: A first principles computational study VL - 14 SP - 133 KW - dielectric KW - siesta AU - Shi, N AU - Ramprasad, R PY - 2007/04/01/ UR - http://dx.doi.org/10.1007/s10820-006-9034-9 ER -