ATK教程：Ag-Au界面器件的弛豫.pdf

10/15/15, 9:28 AMBuilding an interface between Ag(100) and Au(111) — QuantumWise 0.1.1 documentation Page 1 of 8 Docs ? Tutorials ? Interfaces ? Building an interface between Ag(100) and Au(111) Building an interface between Ag(100) and Au(111) VNL: Interface builder Platforms: ! ? You need: VNL installed In this tutorial you will learn how to use the interface builder. You will build an interface between an Ag(100) and an Au(111) surface. It is assumed that you are familiar with the basic functionalities of VNL. Import silver and gold crystals Create a new empty project called “Ag_Au_interface” and open the Builder . 1. Use Add ? From database to import a silver and a gold crystal to the Stash. 2. Double-clisk the “Silver” Stash item to activate it. 3. Expand the Builders group in the right-hand panel bar. 10/15/15, 9:28 AMBuilding an interface between Ag(100) and Au(111) — QuantumWise 0.1.1 documentation Page 2 of 8 Building the Ag(100) and Au(111) crystals 1. Open the Surface (Cleave) tool. 2. Use the default surface direction (100), and click Next. 3. Use the default minimal surface bravais lattice, and click Next. 4. Use the default configuration type, i.e. v3 (C axis) is along z and the structure is periodic. 5. Click Finish. Now do the same for the “Gold” crystal, but cleave it along the (111) direction. 10/15/15, 9:28 AMBuilding an interface between Ag(100) and Au(111) — QuantumWise 0.1.1 documentation Page 3 of 8 Building the interface You have now built the Ag(100) and Au(111) supercells. The next step is to combine them into an interface. For this purpose, open the Interface plugin from the Builders group in the panel bar. It has two slots. Drop the Ag(100) crystal in the first and the Au(111) crystal in the second slot. VNL now scans all possible repetitions and rotations of the two surfaces in order to find a common supercell with minimal strain. Open the Select Surface Cells menu. The two upper plots show the selected surface cells of the two