Principal component analysis of hybrid functional and vector data.
Sign Up to like & getrecommendations! Published in 2021 at "Statistics in medicine"
DOI: 10.1002/sim.9117
Abstract: We propose a practical principal component analysis (PCA) framework that provides a nonparametric means of simultaneously reducing the dimensions of and modeling functional and vector (multivariate) data. We first introduce a Hilbert space that combines… read more here.
Keywords: vector; hybrid functional; principal component; vector data ... See more keywords
Structural, electronic and photocatalytic properties of g-C3N4 with intrinsic defects: A first-principles hybrid functional investigation
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.143994
Abstract: Abstract Recent years have witnessed a surge of research in using graphitic carbon nitride (g-C3N4) as a metal-free photocatalyst for hydrogen production. Experiments showed an enhanced catalytic performance in g-C3N4 by introducing intrinsic defects, but… read more here.
Keywords: hybrid functional; structural electronic; intrinsic defects; properties c3n4 ... See more keywords
Predication of screened hybrid functional on transition metal monoxides: From Mott insulator to charge transfer insulator
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.151707
Abstract: Abstract A systematic study on structural, electronic and magnetic properties of transition metal monoxides (TMOs with TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) is performed using the screened hybrid functional, also… read more here.
Keywords: screened hybrid; transition metal; metal; hybrid functional ... See more keywords
Asymmetric-dimer reconstruction and semiconducting properties of Mg2Si(100) surfaces: Prediction from meta-GGA and hybrid functional study
Sign Up to like & getrecommendations! Published in 2019 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2019.106030
Abstract: Abstract Mg2Si is an important semiconducting silicide material with promising applications in optoelectronics, thermoelectrics, and photovoltaics. Mg2Si(001)-(1 × 1) surfaces have been suggested to be metallic from density functional (DFT) studies performed within local density (LDA) and… read more here.
Keywords: reconstruction; mg2si 100; hybrid functional; meta gga ... See more keywords
Tracing the Impact of Hybrid Functional Additives on a High-Voltage (5 V-class) SiOx-C/LiNi0.5Mn1.5O4 Li-Ion Battery System
Sign Up to like & getrecommendations! Published in 2018 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.8b03764
Abstract: The development of next generation high energy density lithium ion batteries (LIBs) adopting electrode materials with higher specific capacity or higher working voltage has attracted great interest... read more here.
Keywords: voltage; hybrid functional; tracing impact; ion ... See more keywords
Tailoring a Hybrid Functional Layer for Mg Metal Anodes in Conventional Electrolytes with a Low Overpotential.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c11911
Abstract: The development of high-voltage Mg metal batteries is hampered by the incompatibility between a Mg metal anode and conventional electrolyte, leading to a high overpotential for Mg plating/stripping processes. In this work, we tailored a… read more here.
Keywords: layer; mgcl2; functional layer; hybrid functional ... See more keywords
Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1−xO
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra00362b
Abstract: MxZn1−xO ternary alloy formations were explored through the application of the SQS method and hybrid density functional calculations. read more here.
Keywords: hybrid functional; functional calculations; mxzn1; calculations electronic ... See more keywords
Defect properties of Na and K in Cu2ZnSnS4 from hybrid functional calculation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Physics"
DOI: 10.1063/1.5046734
Abstract: In-growth or post-deposition treatment of $Cu_{2}ZnSnS_{4}$ (CZTS) absorber layer had led to improved photovoltaic efficiency, however, the underlying physical mechanism of such improvements are less studied. In this study, the thermodynamics of Na and K… read more here.
Keywords: hybrid functional; defect properties; functional calculation; properties cu2znsns4 ... See more keywords
Hybrid functional analysis of planar metal-organic frameworks
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Crystals and Liquid Crystals"
DOI: 10.1080/15421406.2021.1910896
Abstract: Abstract The electronic energy band structure and optical properties of the planar metal-organic frameworks, namely M-HAB and M3[HITP] (M = Ni, Cu; HAB = hexaaminobenzene; HITP = hexaiminotriphenylene) were investigated in this work using two hybrid exchange-correlation functionals. The materials studied… read more here.
Keywords: hybrid functional; planar metal; functional analysis; metal organic ... See more keywords
Hybrid Functional Electrical Stimulation improves anaerobic threshold in first three years following spinal cord injury.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of neurotrauma"
DOI: 10.1089/neu.2021.0459
Abstract: The purpose of the present investigation was to assess the effects of whole-body exercise on anaerobic threshold in individuals with spinal cord injury (SCI). Maximal oxygen uptake (VO2max) and oxygen uptake at anaerobic threshold (AT)… read more here.
Keywords: hybrid functional; injury; functional electrical; anaerobic threshold ... See more keywords
Hybrid-functional electronic structure of multilayer graphene
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.101.165437
Abstract: Multilayer graphene with rhombohedral and Bernal stacking are supposed to be metallic, as predicted by density functional theory calculations using semi-local functionals. However recent angular resolved photoemission and transport data have questioned this point of… read more here.
Keywords: hybrid functional; structure; electronic structure; multilayer graphene ... See more keywords