Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.40.3638 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Machine learning Hubbard parameters with equivariant neural networks.
NPJ Comput Mater
January 2025
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Density-functional theory with extended Hubbard functionals (DFT + + ) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site and inter-site Hubbard parameters.
View Article and Find Full Text PDFMonolayer MoS with S vacancy defects doped with Group V non-metallic elements (N, P, As): a first-principles study.
J Mol Model
January 2025
Nanjing Hydraulic Research Institute, Shanghai, China.
Context: This study systematically investigated the effects of single S-atom vacancy defects and composite defects (vacancy combined with doping) on the properties of MoS using density functional theory. The results revealed that N-doped S-vacancy MoS has the smallest composite defect formation energy, indicating its highest stability. Doping maintained the direct band gap characteristic, with shifts in the valence band top.
View Article and Find Full Text PDFUnconventional and Powerful Ion Sources for Solid-State Ion Exchange, CuSO and CuPO: Exemplified by the Synthesis of Metastable β-CuGaO from Stable β-LiGaO.
Inorg Chem
January 2025
Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai, Miyagi 980-8577, Japan.
This study introduces a new method for synthesizing Cu-containing metastable phases through ion exchange. Traditionally, CuCl has been used as a Cu ion source for solid-state ion exchanges; however, its thermodynamic driving force is often insufficient for complete ion exchange with Li-containing precursors. First-principles calculations have identified CuSO and CuPO as more powerful alternatives, providing a higher driving force than CuCl.
View Article and Find Full Text PDFUltrahigh Exchange Bias Field/Coercive Field Ratio in In Situ Formed Two-Dimensional Magnetic Te-CrO/CrTe Heterostructures.
Adv Mater
January 2025
Hunan Key Laboratory of Two-Dimensional Materials, State Key Laboratory for Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha, Hunan, 410082, China.
The exchange bias (EB) effect is a fundamental magnetic phenomenon, in which the exchange bias field/coercive field ratio (|H/H|) can improve the stability of spintronic devices. Two-dimensional (2D) magnetic heterostructures have the potential to construct low-power and high-density spintronic devices, while their typically air unstable and |H/H| lesser, limiting the possibility of applications. Here, 2D CrTe nanosheets have been systematically synthesized with an in situ formed ≈2 nm-thick Te doped CrO layer (Te-CrO) on the upper surface by chemical vapor deposition (CVD) method.
View Article and Find Full Text PDFGoals as Motives: Implications for Theory, Methods, and Practice.
Integr Psychol Behav Sci
January 2025
Leading Indicator Systems & Motivation Metrics, One Franklin Street, Suite 2508, Boston, MA, 02110, USA.
The concept of human goals is central to the study of psychology (i.e., motivation, behavior, and well-being), sociology (i.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!