Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alejandro Lopez Bezanilla Project Name: STOandPlus Division: MSD Project title: Ab initio calculations for transition metal oxides Associated funding: DOE Other Systems: Science: Within this project we have simulated the magnetic and electronic properties of oxygen-deficient SrTiO3. A paper was submitted ( http://arxiv.org/abs/1408.3103 ) with a complete report on the importance of density of oxygen vacancies to observe localized magnetic states and polaronic effects. The next step will be to determine the effect of O di-vacancies computing the electronic structure of large STO supercells to observe the interplay between defects and magnetism when vacant sites are both isolated or coupled. Project description: With this account two papers on the magnetic and electronic properties of SrTiO3 have been published. We are considering to continue this research initiative studying the physical properties of Sr2TiO4. On going calculations show qualitative differences with the cubic compound. We will use VASP on Blues as in the previous studies during the next four quarters. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 225000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 75000 Justification: Storage requirements: Thank You, The LCRC Accounts System