First principles study of crystal Si-doped Ge 2 Sb 2 Te 5
Sign Up to like & getrecommendations! Published in 2017 at "Solid State Communications"
DOI: 10.1016/j.ssc.2017.01.001
Abstract: Abstract Ge2Sb2Te5 (GST) and Si-doped GST with hexagonal structure were investigated by means of First-principles calcucations. We performed many kinds of doping types and studied the electronic properties of Si-doped GST with various Si concentrations.… read more here.
Keywords: study crystal; crystal doped; principles study; structure ... See more keywords
Theoretical study on crystal polymorphism and electronic structure of lead(II) phthalocyanine using model dimers
Sign Up to like & getrecommendations! Published in 2017 at "RSC Advances"
DOI: 10.1039/c6ra27269j
Abstract: Lead(II) phthalocyanine (PbPc) crystallises into two modifications of monoclinic and triclinic systems. In order to investigate the solid state electronic structures, we calculated three model dimers and two model trimers of PbPc using the M06… read more here.
Keywords: study crystal; lead phthalocyanine; theoretical study; model ... See more keywords
Mesoscale study of crystal plane effects of Ni catalysts on CO2 hydrogenation
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp00189j
Abstract: The crystal plane effects played pivotal roles in the design of catalysts. In this paper, the branched Ni (Ni-BN) catalyst mainly exposed of Ni(322) surface was synthesized in the presence... read more here.
Keywords: crystal plane; plane effects; mesoscale study; study crystal ... See more keywords
First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.3.034401
Abstract: A density-functional theory investigation of the (100) and (110) surfaces of the body-centered cubic (bcc) Fe1-xbCrxb binary alloys, x(b) read more here.
Keywords: principles study; face specificity; first principles; specificity surface ... See more keywords
Study of the crystal and electronic structure of graphene films grown on 6H-SiC (0001)
Sign Up to like & getrecommendations! Published in 2017 at "Semiconductors"
DOI: 10.1134/s1063782617080073
Abstract: The structural, chemical, and electronic properties of epitaxial graphene films grown by thermal decomposition of the Si-face of a semi-insulating 6H-SiC substrate in an argon environment are studied by Raman spectroscopy, atomic-force microscopy, the low-energy… read more here.
Keywords: study crystal; crystal electronic; graphene films; graphene ... See more keywords
The Study of Crystal Structure on Grossular–Andradite Solid Solution
Sign Up to like & getrecommendations! Published in 2019 at "Minerals"
DOI: 10.3390/min9110691
Abstract: The effects of Al3+–Fe3+ substitution on 10 synthesized garnet samples along the grossular–andradite binary solid solution were investigated using both powder and single-crystal X-ray diffraction. Results showed that cell volume increased with andradite content. Small… read more here.
Keywords: study crystal; crystal structure; solution; solid solution ... See more keywords