Band structure engineering of TiO2 from first-principles calculations
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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...
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