First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes
Sign Up to like & getrecommendations! Published in 2017 at "Annalen der Physik"
DOI: 10.1002/andp.201600152
Abstract: Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi2Te3 and Sb2Te3, which displays novel semiconducting properties. By first-principle calculations, we systematically investigate the electronic… read more here.
Keywords: principle calculations; first principle; optical properties; monolayer arsenene ... See more keywords
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04438-w
Abstract: Designing and understanding the mechanism of non-stoichiometric materials with enhanced properties is challenging, both experimentally and even computationally, due to the large number of chemical spaces and their distributions through the material. In the current… read more here.
Keywords: principle calculations; first principle; materials first; approach ... See more keywords
Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.
Sign Up to like & getrecommendations! Published in 2018 at "Advances in colloid and interface science"
DOI: 10.1016/j.cis.2018.04.003
Abstract: First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption… read more here.
Keywords: principle calculations; first principle; mineral surfaces; adsorption ... See more keywords
First principle calculations with SIC correction of Fe-doped CuO compound
Sign Up to like & getrecommendations! Published in 2018 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00304
Abstract: In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent… read more here.
Keywords: principle calculations; cuo; first principle; calculations sic ... See more keywords
Understanding hydrogen bonding in calcium silicate hydrate combining solid-state NMR and first principle calculations
Sign Up to like & getrecommendations! Published in 2020 at "Construction and Building Materials"
DOI: 10.1016/j.conbuildmat.2019.117347
Abstract: Abstract Mechanisms of hydrogen bonding and molecular structure in the C-S-H are investigated by combining results of 29Si, 1H solid SSNMR analysis and first principle calculations. First principle calculations for 1H chemical shifts are used… read more here.
Keywords: principle calculations; first principle; hydrogen; silicate ... See more keywords
High-temperature oxidation behavior of C/C composites in wet oxygen: Experiment and first-principle calculations
Sign Up to like & getrecommendations! Published in 2021 at "Corrosion Science"
DOI: 10.1016/j.corsci.2021.109577
Abstract: Abstract The oxidation behaviors of carbon/carbon composites prepared by chemical vapor infiltration method in wet oxygen were investigated by experiments and first-principle calculations. The results showed that the graphite components in mixed structure were easily… read more here.
Keywords: principle calculations; wet oxygen; oxidation; first principle ... See more keywords
The phase transformation and electrochemical properties of TiNi alloys with Cu substitution: Experiments and first-principle calculations
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2016.05.219
Abstract: Abstract Cu substituted TiNi alloys have been investigated as hydrogen storage material for Ni-MH batteries by experiments and first principle calculations. The amount of Cu (x in TiNi1−xCux) is varied from 0.1 to 0.3. All… read more here.
Keywords: tini alloys; principle calculations; phase; first principle ... See more keywords
Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.06.022
Abstract: Abstract The electronic and optical properties of KSr2Nb5O15 (KSN) are investigated via first principle calculations along (100), (010), and (001) directions. The results show that KSN has a huge anisotropy in optical properties with a… read more here.
Keywords: ksr2nb5o15 lead; principle calculations; first principle; optical properties ... See more keywords
First-principle calculations on the structure, electronic property and catalytic activity for hydrogen evolution reaction of 2D transition-metal borides
Sign Up to like & getrecommendations! Published in 2020 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2020.123334
Abstract: Abstract We carried out the first-principle calculations on the structure, thermal stability, magnetic configuration, electronic structure, and electrocatalytic activity for hydrogen evolution reaction (HER) of a class of two-dimensional (2D) transition metal borides (MBenes, where… read more here.
Keywords: principle calculations; first principle; hydrogen; calculations structure ... See more keywords
Selective laser melted TiB2/Ti6Al4V graded materials and first-principle calculations
Sign Up to like & getrecommendations! Published in 2019 at "Materials Letters"
DOI: 10.1016/j.matlet.2019.07.015
Abstract: Abstract Selective laser melting (SLM), as a rapidly developed layer-by-layer 3D printing technology, has been demonstrated that it can be used for additive manufacturing of multi-materials. In this work, TiB2/Ti6Al4V multi-materials were manufactured by SLM.… read more here.
Keywords: principle calculations; melted tib2; tib2 ti6al4v; first principle ... See more keywords
First principle calculations of energy of agglomerated helium in the period 6 elements
Sign Up to like & getrecommendations! Published in 2018 at "Nuclear materials and energy"
DOI: 10.1016/j.nme.2018.07.003
Abstract: Abstract Difference of helium (He) agglomeration energies between period 6 elements, tantalum (Ta), tungsten (W), iridium (Ir) and gold (Au), is illustrated by using first principles calculations based on density functional theory (DFT). It is… read more here.
Keywords: principle calculations; first principle; period elements; calculations energy ... See more keywords