Hongzhou Song
Institute of Applied Physics and Computational Mathematics, People’s Republic of China
Title: The properties of α and β-UH3 under extreme conditions (stretching and compressing strains): An ab initio study
Biography
Biography: Hongzhou Song
Abstract
Actinide compounds have been attracting scientific attentions because of their industrial, military, and environmental importances, as well as the vast theoretical prospects around the intriguing 5f electrons. In comparison with lots of studies extensively on actinide oxides aiming to reveal their ground-state properties as well as the electronic behaviors under pressure, the hydrides of actinide elements receive much less concerns. This is probably because that actinide oxides are always very stable at ordinary conditions, while actinide hydrides are easily oxidized within the earth’s atmosphere. However, hydrides
are also very important to the atmospheric corrosion of actinide metals. Recently, several researches turn their interests into electronic structures and physical properties of hydrides such as PuHx and UH3. The electronic structure and properties of α and β uranium hydride and deuteride under extreme conditions are investigated within the DFT and DFT+U formalisms. It is found that both αand β-UH3 are ferromagnetic in their ground states.Applying stretching strains does not change the groundstate magnetic ordering and the atomic magnetization around each uranium atoms. In contrast,compression strains will enhance the covalency character of the U-H bonds and transform UH3 into nonmagnetic states. The underlying electronic reasons are carefully analyzed through Bader charge calculations and electronic wavefunction analysis. Our obtained physical results accord well with previous studies, and serve as a reference for understanding the electronic behaviors of other actinide
materials under compression.