scholarly journals First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO<sub>3</sub> by Different Approximations

2011 ◽  
Vol 02 (09) ◽  
pp. 934-943 ◽  
Author(s):  
H. Salehi
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

Specific Peculiarities of the Electronic Structure of SrPb3Br8 As Evidenced from First-Principles DFT Band-Structure Calculations

2019 ◽  
Vol 48 (5) ◽  
pp. 3059-3068 ◽  
Author(s):  
O. Y. Khyzhun ◽  
V. L. Bekenev ◽  
N. M. Denysyuk ◽  
L. I. Isaenko ◽  
A. P. Yelisseyev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Band Structure Calculations ◽  
Structure Calculations

Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations

2011 ◽  
Vol 216 ◽  
pp. 341-344 ◽  
Author(s):  
Qi Jun Liu ◽  
Zheng Tang Liu ◽  
Li Ping Feng
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Effective Masses ◽  
Indirect Band Gap ◽  
Calculated Equilibrium

Electronic structure, effective masses and optical properties of monoclinic HfO2were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

Tight-Binding Study of the Electronic Structure of the high Temperature Superconductor La2CuO4

1987 ◽  
Vol 99 ◽  
Author(s):  
D. A. Papaconstantopoulos ◽  
M. J. Deweert ◽  
W. E. Pickett
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Band Structure ◽  
Fermi Surface ◽  
First Principles ◽  
High Temperature Superconductor ◽  
Tight Binding ◽  
Binding Study ◽  
Three Components

ABSTRACTWe have fit our first principles LAPW band structure results for the high Tc superconductor La2CuO4 to a tight-binding Hamiltonian that contains s, p, and d interactions from the three components of these materials. Our fit reproduces very accurately the 17 lower bands of this material and especially the Fermi surface.

Engineering of Graphene Band Structure by Haptic Functionalization

2012 ◽  
Vol 1407 ◽  
Author(s):  
Paul Plachinda ◽  
Raj Solanki ◽  
David Evans
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Metal Atom ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electronic Devices ◽  
Metal Carbonyl

ABSTRACTWe have employed first-principles density-functional calculations to study the electronic characteristics of graphene functionalized by metal-bis-arene and metal-carbonyl molecules. It is shown that functionalization with M-bis-arene (M(C6H6)@gr, M=Ti, V, Cr, Mn, Fe) molecules leads to an opening in the band gap of graphene (up to 0.81eV for the Cr derivative), and functionalization with M-carbonyl (M(CX)3@gr, X=O,N; M= Cr, Mn, Fe, Co) up to one 1eV for M=Cr and X=O, and therefore transforms graphene from a semi-metal to a semiconductor. The band gap induced by attachment of a metal atom topped by a functionalizing group is attributed to modification of π-conjugation and depends on the concentration of functionalizing molecules, metal’s and moiety’s electronic structure. This approach offers a means of tailoring the band structure of graphene and potentially its applications for future electronic devices.

scholarly journals Pressure dependence of the electronic structure in kaolinite: A first-principles study

2017 ◽  
Vol 31 (12) ◽  
pp. 1750194 ◽  
Author(s):  
Zhi-Jie Fang ◽  
Xiao-Shuai Zhai ◽  
Zheng-Lin Li ◽  
Rong-Jun Pan ◽  
Man Mo
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Pressure Dependence ◽  
First Principles ◽  
Local Density ◽  
Soft Rock ◽  
First Principle ◽  
Tunnel Engineering ◽  
Main Effect ◽  
Rock Tunnel

Using the first-principle methods, the pressure dependence of the electronic structure and band structure of kaolinite were studied within the local-density approximation. The calculated results show that pressure would chiefly alter the band structure of kaolinite, while pressure can have its main effect on the band gap of kaolinite. At p = 0.6 GPa, band structure of kaolinite first converts an indirect gap into a direct gap, and then recovers an indirect gap structure at p = 66.2 GPa because CBM shift in the band structure is under high-pressure. The bond Si–O is more stable than bond Al–O under pressure, in addition, pressure has a significant effect on the inner hydroxyl bond of kaolinite and leads to a large variation of H–O(inner) bond lengths. The calculated results will not only help to understand the electronic structure of kaolinite under pressure, but also provide theoretical guidance for deal with the safe problems of soft-rock tunnel engineering.

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