Electronic Structure of the CuCl2(100) Surface: A DFT First-Principle Study
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چکیده
منابع مشابه
First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملElectronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study
We have investigated structure and electronic properties of Au and Si liner chains using the firstprinciplesplane wave pseudopotential method. The transport properties and conductance of these twoliner chains are studied using Landauer approaches based on density functional theory (DFT). Weobtain density of states and band gap using Kohn-Sham and Wannier functions as well as quantumconductivity...
متن کاملfirst-principles study on the electronic structure of thiophenbithiol (tbt) on au(100) surface
first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...
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ژورنال
عنوان ژورنال: Journal of Nanomaterials
سال: 2012
ISSN: 1687-4110,1687-4129
DOI: 10.1155/2012/767128