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: The sensitive dependence of correlated electron properties on electron concentration and crystal structure has motivated the exploration of new systems that provide access to different regimes of the structure/concentration phase space. Oxides involving components with correlated electron properties are of particular interest because they present the possibility of controlled synthesis of correlated materials with specifically designed properties. In the future will pursue new investigations on both pristine and multilayered lattices composed of BaSnO3. Hybrid functionals will be used to accurately describe the band structure of this insulating material. The possibility of reducing the gap by introducing O vacancies will be explored. The importance of cubic vs other crystalline arrangements will be determined with phonon calculations. The possibility to introduce correlated atoms will be also considered. Project description: First-principles code VASP will be used for electronic structure calculations. Phonopy packaged will help in preparing the input files for phonon spectrum calculations.dope Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 495000 Q1: 125000 Q2: 125000 Q3: 120000 Q4: 125000 Justification: Storage requirements: Thank You, The LCRC Accounts System