Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Peter Littlewood Applicant's institution: ANL Applicant's division: PSE Project Name: LAOnSTO Project title: Thin film LaAlO3 grown on SrTiO3 Associated funding: DoE Other Systems: Science: The overall aim of the project is to investigate the properties of point defects and the compensation mechanisms of the LaAlO3 (LAO) surface when grown on a SrTiO3 substrate, understanding of which is a crucial step towards controlling the properties of LAO-containing polar/non-polar oxide hetero-junctions, such as LaAlO3/SrTiO3 (001). We consider a variety of surface terminations and slab thicknesses in order to determine the stable surfaces as a function of growth temperature and oxygen partial pressure. Project description: CP2K density functional theory code. Each geometry relaxation of the slabs using the PBE0 hybrid functional takes ~12 hours running on 400 cores ~ 4300 CPU hours For 3 slab thicknesses, each with 3 possible terminations, and 5 defects explored the total ~ 400k CPU hours. Industry partnership: Project URL: Requested allocation: 460000 Q1: 0 Q2: 0 Q3: 250000 Q4: 210000 Justification: Storage requirements: 1 Terabyte The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System