Search Results for first-principles calculations

...Li, M., Liu, D., and Li, L. (2021), “First-principles calculations for electrochemical reaction modeling: An introduction to methods and applications,” in Wang, Y. (ed.), Multiscale Modeling of Electrochemical Reactions and Processes, Melville, New York: AIP Publishing, pp. 2-1–2-24. first...

... been studied using first-principles calculations ( Smartm et al., 2019 ). While experiments estimate a bandgap of 0.8 eV, theoretical calculations show that the intrinsic band gap of Co₃O₄ is about 1.6 eV. But, despite the inclusion of excitonic effects using beyond DFT...

... effect ,” Solar Energy   115 , 33 – 39 ( 2015a ). 10.1016/j.solener.2015.02.024 Al-Douri , Y. , Khachai , H. , and Khenata , R. , “ Chalcogenides-based quantum dots: Optical investigation using first-principles calculations ,” Mater. Sci. Semicond. Process.   39 , 276 – 282...

...: First-principles calculations ,” Phys. Rev. B   77 , 121202 ( 2008 ). 10.1103/PhysRevB.77.121202 Jackeli , G. and Khaliullin , G. , “ Mott insulators in the strong spin-orbit coupling limit: From Heisenberg to a quantum compass and Kitaev models ,” Phys. Rev. Lett.   102 , 017205...

... and applications ,” Rev. Mod. Phys.   84 ( 4 ), 1419 – 1475 ( 2012 ). 10.1103/RevModPhys.84.1419 Mengle , K. A. and Kioupakis , E. , “ Vibrational and electron-phonon coupling properties of β-Ga₂O₃ from first-principles calculations: Impact on the mobility and breakdown...

... the impact of high density plasmons in reducing the effect of POP modes through dynamic screening. For the sake of completeness, the flow of computational methods used in first principles as well as Monte Carlo calculations is provided. We then discuss several results on the bulk material under both low...

... [0001] Σ49 GB and (b) inter-atomic distance map obtained from a stable atomic arrangement for the undoped GB by first-principles calculation ( Sato et al., 2009 ). The yellow open circle in (b) indicates the location of Pr segregation, as observed in (a). Role of dopant on nonlinear I–V...

... the network to update them. However, for the hybrid model, the output of the neural network is not directly available as it is not measured. Hence, the first-principles model is utilized to calculate the error signal, which is then used to update the parameters of the network. The network is fully trained...

.... Farzana (AIP Publishing, Melville, New York, 2023), pp. 5-1–5-24. Gallium oxide is attractive for high-power electronics due to its wide band gap and its ability to be n-type doped. Point defects play decisive roles in the physical properties of the material. By combining first-principles calculations...

.../j.solener.2015.02.024 Al-Douri , Y. , Khachai , H. , and Khenata , R. , “ Chalcogenides-based quantum dots: Optical investigation using first-principles calculations ,” Mater. Sci. Semicond. Process.   39 , 276 – 282 ( 2015b ). 10.1016/j.mssp.2015.05.016 Al-Douri , Y...

... (Fletcher and Johnston, 1999) level: Undergraduate (usable also in High school) Photoelectric effect Light emission by a source Bohr atom Macrosystems Photons emitted by a source Photoelectric effect H. principle Wave atom Wave-particle dualism Relation energy-orbit...

... a handbook chapter on “subject matter learning” is a difficult undertaking for many reasons. First, there is the coverage: we have done a thorough literature review but may have missed some important contributions. At the same time, we had to make a selection from many excellent papers to stay on message...

... , study 4). Experts used first-order problem features (i.e., surface features, keywords in the problem text) to activate a schema for a particular physics principle (e.g., conservation of energy) and then tested the applicability of this candidate principle by filling relevant information into the “slots...

.... , Kresse , G. , Janotti , A.   , “ First-principles calculations for point defects in solids ,” Rev. Mod. Phys.   86 , 253 ( 2014 ). 10.1103/RevModPhys.86.253 Freysoldt , C. , Neugebauer , J. , and Van de Walle , C. G. , “ Fully ab initio finite-size corrections for charged...

... teaching practice, rather than research that aims primarily to contribute to the development of theoretical models of human cognition or to guide educational policy. Overview: A Fundamental Challenge in Relativity Learning and its Resolution Galileo articulated the relativity principle in the first half...

... and to find underlying structures or principles enabling generalizations. Historically, among the first attempts were geometrical as well as arithmetic approaches. The best known example are Plato's attempts to order the world in a systematic way on the basis of elementary geometric objects: regular triangles...