Structure of the (√3 × √3 )R30° Ag/Si(111) surface from first-principles calculations

Elasticity of AlFeO(3) and FeAlO(3) perovskite and post-perovskite from first-principles calculations

[1] We use state‐of‐the‐art ab initio calculations based on the generalized gradient approximation of the density functional theory in the planar augmented wavefunction formalism to determine the elastic constants tensor of perovskite and post‐perovskite with formulas AlFeO3 and FeAlO3 in which Fe or Al respectively occupy only octahedral sites, for the stable magnetic configurations. The phase...

Band structure engineering of TiO2 from first-principles calculations

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...

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...

Structure maps for hcp metals from first-principles calculations

Ohad Levy,1,2 Gus L. W. Hart,3 and Stefano Curtarolo1,4,* 1Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA 4Department of Materials and Interfaces, Weizmann ...