Surface adsorption and diffusion of N on γ-Fe–Al (111) using first principles calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Iron and Steel Research International"
DOI: 10.1007/s42243-018-0205-1
Abstract: The adsorption and diffusion of N on γ-Fe–Al (111) surface have been investigated using the first principle calculations combined with density functional theory to explore the formation mechanism of AlN in the oxidation process of… read more here.
Keywords: surface; using first; diffusion 111; adsorption ... See more keywords
Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches.
Sign Up to like & getrecommendations! Published in 2021 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.1c05508
Abstract: The structural asymmetry of two-dimensional (2D) Janus transition-metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD structures that the Janus structures are derived… read more here.
Keywords: adsorption; lithium; adsorption diffusion; janus ... See more keywords
NiO nanoparticle surface energy studies using first principles calculations
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Chemistry"
DOI: 10.1039/c8nj00457a
Abstract: Understanding the correlations between active sites and surface energies of Miller index surfaces is of practical importance to get insights into catalytic efficiency. In this work, we investigate the effects of NiO nanoparticle surface energies… read more here.
Keywords: nanoparticle surface; surface; using first; surface energy ... See more keywords
Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.97.184401
Abstract: In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe3 and LaCrSb3 compounds. The magnetic, electronic, elastic and mechanical properties of LaCrGe3 and LaCrSb3 at ambient condition are… read more here.
Keywords: lacrge3 lacrsb3; fragile magnetism; principles calculations; using first ... See more keywords
Effect of Mn Incorporated into LiNbO3 Crystal Structure on the Electronic and Optical Properties Using First-Principles Study
Sign Up to like & getrecommendations! Published in 2023 at "Defect and Diffusion Forum"
DOI: 10.4028/p-h9p342
Abstract: The structural, electronic and optical properties of lithium niobate (LiNbO3) and manganese (Mn)-doped LiNbO3 are investigated using a first-principles study. The first-principles calculation in this work is implemented using CASTEP computer code with GGA-PBE correlation.… read more here.
Keywords: linbo3; electronic optical; principles study; first principles ... See more keywords