Skip to main content

First-principle Studies for Correlated Materials


EMSL Project ID
47538

Abstract

This proposal is to request computational resources in the Chinook cluster for the coming three fiscal years. Our intention is to continue studies on actinide materials that we started with an open-call proposal funded starting in May 2011. The performance of pure density functionals and hybrid (HSE) in predictions of crystal structure and electronic structure has been assessed for: uranium oxides and carbides, neptunium oxides, and plutonium oxides. In this proposal we request computational resources to continue these studies in what constitutes a three-year effort. We first want to assess the effect of spin-orbital interaction in the predicted crystal structure and electronic structure of these materials. We want to also complete the series of oxides, sesquioxides, carbides, and nitrides in our studies. Then move to the evaluation of metallic system, such as pure plutonium, PuCoGa5, PuCoIn5 and their relative alloys with uranium and cerium. Once these studies are complete we will move our focus to materials with magnetic properties such as lanthanide oxides and transition-metal ferromagnets.

Project Details

Project type
Large-Scale EMSL Research
Start Date
2012-10-30
End Date
2014-09-30
Status
Closed

Team

Principal Investigator

Enrique Batista
Institution
Los Alamos National Laboratory

Team Members

Mikhail Askerka
Institution
Yale University

Xiaodong Wen
Institution
Los Alamos National Laboratory

Richard Martin
Institution
Los Alamos National Laboratory

Related Publications

Rim KT, D Eom, SW Chan, M Flytzani-Stephanopoulos, G Flynn, X Wen, and ER Batista. 2012. "Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe3O4: Implications for Catalysis." Journal of the American Chemical Society 134:18979?18985. doi:10.1021/ja305294x
Wen X, RL Martin, GE Scuseria, SP Rudin, and ER Batista. 2013. "A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides." Journal of Physical Chemistry C 117(25):13122–13128. doi:10.1021/jp403141t
Wen X, RL Martin, GE Scuseria, SP Rudin, ER Batista, and AK Burrell. 2012. "Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8." Journal of Physics. Condensed Matter 25:025501. doi:10.1088/0953-8984/25/2/025501
Wen X, RL Martin, LE Roy, GE Scuseria, SP Rudin, ER Batista, TM McCleskey, BL Scott, E Bauer, JJ Joyce, and T Durakiewicz. 2012. "Effect of Spin-Orbit Coupling on the Actinide Dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A Screened Hybrid Density Functional Study." Journal of Chemical Physics 137(15):154707. doi:10.1063/1.4757615
Wen X, RL Martin, TM Henderson, and GE Scuseria. 2013. "Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides." Chemical Reviews 113:1063-1096. doi:10.1021/cr300374y
Wen X, SP Rudin, ER Batista, DL Clark, GE Scuseria, and RL Martin. 2012. "Rotational Rehybridization and the High Temperature Phase of UC2." Inorganic Chemistry 51(23):12650-9. doi:10.1021/ic301133m