First-principles on the energy band mechanism for modifying conduction property of graphene nanomeshes

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

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First-principles energy band calculation of a (Ca2+, V5+)-doped Y2Ti2O7 pigment

Journal of the Ceramic Society of Japan ◽

10.2109/jcersj2.19103 ◽

2019 ◽

Vol 127 (11) ◽

pp. 793-801

Author(s):

Shigenori MATSUSHIMA ◽

Yuya TANAKA ◽

Junko ISHII ◽

Kenji OBATA

Keyword(s):

First Principles ◽

Energy Band ◽

Band Calculation

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Upper Limitation to the Performance of Single-Barrier Thermionic Emission Cooling

MRS Proceedings ◽

10.1557/proc-626-z9.4 ◽

2000 ◽

Vol 626 ◽

Author(s):

Marc D. Ulrich ◽

Peter A. Barnes ◽

Cronin B. Vining

Keyword(s):

Solid State ◽

First Principles ◽

Energy Band ◽

Chemical Potential ◽

Thermionic Emission ◽

Conduction Band Edge ◽

Thermoelectric Device ◽

Band Offset ◽

Upper Limit ◽

Energy Band Offset

ABSTRACTWe have re-examined solid-state thermionic emission cooling from first principles and report two key results. First, electrical and heat currents over a semiconductor – semiconductor thermionic barrier are determined by the chemical potential measured from the conduction band edge, not the energy band offset between the two materials as is sometimes assumed. Second, we show the upper limit to the performance of thermionic emission cooling is equivalent to the performance of an optimized thermoelectric device made from the same material. An overview of this theory will be presented and instrumentation being developed to experimentally verify the theory will be discussed.

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First-Principles Calculations of Elastic Properties of HoBi and ErBi

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.664.672 ◽

2013 ◽

Vol 664 ◽

pp. 672-676

Author(s):

De Ming Han ◽

Gang Zhang ◽

Li Hui Zhao

Keyword(s):

Shear Modulus ◽

Physical Properties ◽

Bulk Modulus ◽

Elastic Properties ◽

Lattice Constant ◽

Elastic Constants ◽

First Principles ◽

Energy Band ◽

First Principles Calculations ◽

Future Work

We present first-principles investigations on the elastic properties of XBi (X=Ho, Er) compounds. Basic physical properties, such as lattice constant, elastic constants (Cij), isotropic shear modulus (G), bulk modulus (B), Young’s modulus (Y), Poisson’s ratio (υ), and Anisotropy factor (A) are calculated. The calculated energy band structures show that the two compounds possess semi-metallic character. We hope that these results would be useful for future work on two compounds.

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First-Principles Energy Band Calculation for SrAl2O4with Monoclinic Structure

Chemistry Letters ◽

10.1246/cl.2002.700 ◽

2002 ◽

Vol 31 (7) ◽

pp. 700-701 ◽

Cited By ~ 10

Author(s):

Shigenori Matsushima ◽

Hiroyuki Nakamura ◽

Masao Arai ◽

Chao-Nan Xu

Keyword(s):

First Principles ◽

Energy Band ◽

Monoclinic Structure ◽

Band Calculation

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Magnetism of elemental two-dimensional metals

Journal of Materials Chemistry C ◽

10.1039/d1tc00438g ◽

2021 ◽

Vol 9 (13) ◽

pp. 4554-4561

Author(s):

Yinti Ren ◽

Liang Hu ◽

Yangfan Shao ◽

Yijian Hu ◽

Li Huang ◽

...

Keyword(s):

Magnetic Properties ◽

Coordination Number ◽

First Principles ◽

Energy Band ◽

Two Dimensional ◽

First Principles Calculations ◽

Out Of Plane ◽

D Orbitals

The magnetic properties of 45 2D metals are explored using first-principles calculations. Of the 45 2D metals, 18 are found to be magnetic due to a coordination number decrease and the energy band narrowing of the out-of-plane d orbitals.

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First-Principles Study on Electron Conduction Property of Monatomic Sodium Nanowire

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.45.1433 ◽

2004 ◽

Vol 45 (5) ◽

pp. 1433-1436 ◽

Cited By ~ 6

Author(s):

Yoshiyuki Egami ◽

Takashi Sasaki ◽

Shigeru Tsukamoto ◽

Tomoya Ono ◽

Kouji Inagaki ◽

...

Keyword(s):

First Principles ◽

Electron Conduction ◽

Conduction Property ◽

First Principles Study

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Novel dual-petal nanostructured WS2@MoS2 with enhanced photocatalytic performance and a comprehensive first-principles investigation

Journal of Materials Chemistry A ◽

10.1039/c5ta05283a ◽

2015 ◽

Vol 3 (40) ◽

pp. 20225-20235 ◽

Cited By ~ 32

Author(s):

Honglin Li ◽

Ke Yu ◽

Chao Li ◽

Bangjun Guo ◽

Xiang Lei ◽

...

Keyword(s):

Photocatalytic Activity ◽

Composite Structure ◽

First Principles ◽

Energy Band ◽

Photocatalytic Performance ◽

First Principles Calculation ◽

Type Ii

A prominent enhanced photocatalytic activity of the WS2@MoS2 heterojunction was obtained. The first-principles calculation showed that a well-defined type-II staggered energy band was formed for the composite structure.

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Cohesion, Compound Formation and Phase Diagrams from First Principles

MRS Proceedings ◽

10.1557/proc-19-17 ◽

1982 ◽

Vol 19 ◽

Cited By ~ 1

Author(s):

A. R. Williams ◽

C. D. Gelatt ◽

J. W. D. Connolly ◽

V. L. Moruzzi

Keyword(s):

Transition Metal ◽

Phase Diagrams ◽

First Principles ◽

Formation Process ◽

Energy Band ◽

Empirical Formula ◽

Heats Of Formation ◽

Disordered Materials ◽

Compound Formation ◽

Self Consistent

ABSTRACTThe physical picture of cohesion and compound formation provided by parameter-free, self-consistent, energy-band calculations will be described. For transition-metal elements, the calculations allow us to “see” which electrons are holding the solid together and which are holding it apart. For compounds, calculated heats of formation agree well with available measurements and are in general agreement with those given by Miedema's empirical formula. (The agreement with Miedema is paradoxical, in that Miedema's conception of the formation process differs qualitatively from ours.) Preliminary, but very encouraging, results of efforts to extend the analysis to disordered materials and to the calculation of phase diagrams are described.

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