Over the last decade, a significant amount of work has been devoted to point defect behaviour in UO2 using approximations beyond density functional theory (DFT), in particular DFT + U and hybrid functionals for correlated electrons. We review the results of these studies from calculations of bulk UO2 properties to the more recent determination of activation energies for self-diffusion in UO2, as well as a comparison with their experimental counterparts. We also discuss the efficiency of the three known methods developed to circumvent the presence of metastable states, namely occupation matrix control, U-ramping and quasi-annealing.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1088/0953-8984/25/33/333201 | DOI Listing |
J Phys Chem A
January 2025
School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
Microkinetic modeling of heterogeneous catalysis serves as an efficient tool bridging atom-scale first-principles calculations and macroscale industrial reactor simulations. Fundamental understanding of the microkinetic mechanism relies on a combination of experimental and theoretical studies. This Perspective presents an overview of the latest progress of experimental and microkinetic modeling approaches applied to gas-solid catalytic kinetics.
View Article and Find Full Text PDFNano Lett
January 2025
Department of Physics and Astronomy, University of Wyoming, Laramie, Wyoming 82071, United States.
Anisotropic materials with low symmetries hold significant promise for next-generation electronic and quantum devices. 2M-WS, which is a candidate for topological superconductivity, has garnered considerable interest. However, a comprehensive understanding of how its anisotropic features contribute to unconventional superconductivity, along with a simple, reliable method to identify its crystal orientation, remains elusive.
View Article and Find Full Text PDFSci Rep
January 2025
School of Physics, Engineering and Technology, University of York, York, YO10 5DD, UK.
Using first principles calculations, we show that [Formula: see text] materials have strong electron-phonon coupling, with many having a superconducting critical temperature ([Formula: see text]) that exceeds that of the more familiar [Formula: see text] at ambient pressure. In particular, we find that [Formula: see text] is the most stable member of the family, with [Formula: see text] whilst the peak [Formula: see text] is with [Formula: see text] which has [Formula: see text]. Our results reveal that these materials are both thermodynamically and dynamically stable, with strong electron-phonon coupling, indicating significant potential for practical superconducting applications.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Key Laboratory of Optoelectronic Technology and System of Ministry of Education, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China.
Auxetic materials hold tremendous potential for many advanced applications, but candidates are quite scarce, especially at two dimensions. Here, we focus on two-dimensional (2D) metal dichalcogenides and dihalides with the chemical formula MX2 by screening structures sharing the P4̄m2 space group among 330 MX2 compounds from the computational 2D materials database. Via high-throughput first-principles computations, 25 stable MX2 (M = Mg, Ca, Mn, Co, Ni, Cu, Zn, Ge, Cd, Sn; X = F, Cl, Br, I, O, S, Se) systems with in-plane negative Poisson's ratios (NPRs) are successfully identified.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia.
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!