[PDF] Top 20 First-principles study of electronic structure and Fermi surface in semimetallic YAs
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First-principles study of electronic structure and Fermi surface in semimetallic YAs
... magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential ... See full document
11
Bulk fermi surface of the Weyl type II semimetallic candidate γ−MoTe2
... sizeable electronic contribution term γ e ≅ ...the Fermi level which is consistent with the observation of ...a first- or a second-order ...crystallographic structure would evolve upon cooling ... See full document
23
First Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
... In the process of optimization, the change of internal bond length and bond angle of nanotubes changed the cell volume, but the optimized Si/CNTs crystal cell parameters were close. Si-Si bond in SiNTs has bigger length ... See full document
13
Electronic structure of the CuCl 2 (100) surface: A DFT first-principle study
... The surface state band resides just above the Fermi level where two regions are ...The first one is in the region from ...The first region above the Fermi level is predominantly the ... See full document
8
Detailed study of the Fermi surfaces of the type II Dirac semimetallic candidates XTe2 (X =Pd, Pt)
... Band structure of PtTe 2 with spin-orbit coupling (SOC) when adding an on-site Hubbard U on the Pt-d site for the cases U = 2 and 4 eV, ...the Fermi energy which should improve the match between experiments ... See full document
21
Theoretical Study Of The Structural, Electronic Structure, Fermi Surface, Electronic Charge Density and Optical Properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
... present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO 4 (Ln= Sm, Eu, Gd and Dy) based ... See full document
28
First principles study of structural and electronic properties of CdO
... and electronic properties of rocksalt CdO are studied by using density functional theory (DFT), in which the exchange correlation functions are described with generalized gradient approximation (GGA), local ... See full document
5
First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations
... band structure and also their possible hybridizations I made a detailed study of the partial density of the ...The study of the partial density of states showed that the hybridization of Ti 3d and ... See full document
10
First principles Study of Structural and Electronic Properties of Agn and Aun (n=3 4) Clusters Adsorbed on ZnO ̅ Surface
... 4; First, the electronic structures of Ag n and Au n clusters adsorbed by ZnO ̅ surfaces are the ...the Fermi level which is a very important property for ...ZnO surface contributes in the ... See full document
5
First principles quantum Monte Carlo study of correlated electronic systems
... Up to this point, we have a conceptual understanding of simple metals and semiconductors within the band theory framework, and the low energy excitations of a many-body system according to Landau’s Fermi liquid ... See full document
157
First-principles study of magnetic, electronic, elastic and thermal properties of GdFe2
... and electronic structure of GdFe 2 in both the GGA and LSDA approximation of the DFT ...the Fermi level at all pressures used (up to 50 GPa), therefore GdFe 2 exhibits a ... See full document
6
First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
... state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first ... See full document
5
First Principles Study of Electronic Structure and Thermoelectric Properties for Guest Substituted Clathrate Compounds Ba6R2Au6Ge40 (R=Eu or Yb)
... Our study also showed that the lattice thermal conductivity for Ba 8x Eu x Au 6 Ge 40 compounds was substantially low as compared to Ba 8 Au 6 Ge 40 , resulting in larger ...the electronic structure ... See full document
6
Electronic structure, thermoelectric, mechanical and phonon properties of full-heusler alloy (Fe 2 CrSb): a first-principles study
... 3.3 Electronic properties 3.3a Band profile: In this study, we describe the electronic properties of Fe 2 CrSb by calculating the band structure and the density of states ...band ... See full document
11
First-principles study of the Fe
... the electronic structure that cause changes in the magnetic moments and in the magnetic anisotropy of these bilayer ...the Fermi level compared to the other Fe ...the Fermi level for the ... See full document
16
Electronic Structures of S Doped Capped C SWNT from First Principles Study
... (C-SWNT) Electronic properties Workfunctions Introduction Carbon nanotubes have attracted considerable attention due to their unique geometry and prominent electronic prop- erties, which are promising ... See full document
5
High resolution angle resolved photoemission study of the Fermi surface and the normal state electronic structure of Bi2Sr2CaCu2O8
... photoemission study of the Fermi surface and the normal-state electronic structure of Bi2Sr2CaCu2O8 Abstract High-resolution angle-resolved photoelectron spectroscopic measurements were ... See full document
9
First Principles Enhanced Electronic Band Structure of SrTiO
... calculating electronic properties of STO: DFT without U value (method 1), DFT+U with calculated U (method 2) and DFT+U with incremented U (method ...band structure with changing in ...using first ... See full document
8
Electronic Properties of Epitaxial Graphene: A First Principles Study.
... and engineers since it was first isolated in 2004. The Nobel Prize in Physics for 2010 was awarded to Andre Geim and Konstantin Novoselov at the University of Manchester "for groundbreaking experiments regarding ... See full document
123
First-principles electronic structure calculations of transparent conducting oxide materials
... The dark red line gives our LDA values. The band gap is direct and at the Γ point, with a value of 1.80 eV. This is close to results in previous work, such as Ref. [80] (1.71 eV) and [81] (1.70 eV). In the former, a ... See full document
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