The Studies of ScB2 (0001) Surfaces from the First-Principles

2014 ◽  
Vol 989-994 ◽  
pp. 688-693
Author(s):  
Hui Zhao ◽  
Qian Han
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Surface Structures ◽  
Charge Accumulation ◽  
Total Energy Density ◽  
Energy Density Functional

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

scholarly journals Intermediate Band Studies of Substitutional V2+, Cr2+, and Mn2+ Defects in ZnTe Alloys

2020 ◽  
Vol 10 (24) ◽  
pp. 8937
Author(s):  
Jen-Chuan Tung ◽  
Bang-Wun Lin ◽  
Po-Liang Liu
Keyword(s):  
Energy Density ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Emission Spectra ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Intermediate Band ◽  
Jahn Teller

We present first-principles total-energy density functional calculations to study the intermediate band states of substitutional V2+, Cr2+, and Mn2+ ions in ZnTe alloys. The intermediate band states of substitutional transition metal defects of TM2+xZn1−xTe (TM = V, Cr, Mn) alloys are examined as their atomic, structural, and electronic analysis. Our findings show that the scissor-corrected transitions due to Jahn-Teller effects lead to the wavelengths 2530 nm and 2695 nm in the emission spectra. Our findings agree with previously reported experimental results.

An accurate total energy density functional

2007 ◽  
Vol 107 (15) ◽  
pp. 2995-3000 ◽  
Author(s):  
Baojing Zhou ◽  
Yan Alexander Wang
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Density Functional ◽  
Total Energy Density ◽  
Energy Density Functional

First-Principle Studies on the Stability of AlN(0001)/NbB2(0001) Interface

2014 ◽  
Vol 1052 ◽  
pp. 18-23
Author(s):  
Hui Zhao ◽  
Kai Yuan Liu ◽  
Qian Han
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Stable Configuration ◽  
Stable Model ◽  
First Principle ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
The Stability

The stability behaviour of AlN(0001)/NbB2(0001) interface was calculated by first-principle total-energy density functional theory. The calculation indicated that the stable NbB2(0001) surface is B terminated. We joined the AlN(0001) slab and the NbB2(0001) slab with different terminations together to construct all possible AlN(0001)/NbB2(0001) interface models, and calculated their interface energies to confirm the relatively stable model. We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB2(0001) is the most stable configuration.

scholarly journals Structural and Electronic Properties of Gold Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 319-330 ◽  
Author(s):  
Denitsa Alamanova ◽  
Yi Dong ◽  
Habib ur Rehman ◽  
Michael Springborg ◽  
Valeri G. Grigoryan
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Gold Clusters ◽  
Structural And Electronic Properties ◽  
Geometric Packing

We study the structure and energetics of AuN clusters by means of parameterfree density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embeddedatom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.

scholarly journals Energy-density-functional calculations including proton-neutron mixing

2013 ◽  
Vol 88 (6) ◽  
Author(s):  
Koichi Sato ◽  
Jacek Dobaczewski ◽  
Takashi Nakatsukasa ◽  
Wojciech Satuła
Keyword(s):  
Energy Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Energy Density Functional

A Comparison between Polyatecylene and Polycarbonitrile

1993 ◽  
Vol 48 (1-2) ◽  
pp. 159-164 ◽  
Author(s):  
Michael Springborg
Keyword(s):  
Comparative Study ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Form Factors ◽  
Model Calculations ◽  
Densities Of States ◽  
Momentum Distributions

Abstract Results of a theoretical, comparative study of the electronic properties of trans-polyacetylene and polycarbonitrile are reported. Polyacetylene consists of zigzag chains of CH units, whereas polycarbonitrile has every second CH unit replaced by an N atom. Ground-state properties (structure, electronic bonds and bands, densities of states, momentum distributions, and reciprocal form factors) of the periodic, infinite, isolated chains are studied by means of first-principles, density-functional calculations. It is demonstrated how the presence of the (nitrogen) heteroatoms in the backbone of polycarbonitrile leads to a partial localization of the electrons. In order to investigate charged chains, model calculations are subsequently performed. These indicate solitons but not polarons to be stable. In total, the analysis demonstrates how the combination of information that can be obtained from various experiments provides a detailed description of the compounds.

First-principles investigation of the Schottky contact for the two-dimensional MoS2 and graphene heterostructure

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60271-60276 ◽  
Author(s):  
Biao Liu ◽  
Li-Juan Wu ◽  
Yu-Qing Zhao ◽  
Ling-Zhi Wang ◽  
Meng-Qiu Cai
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Schottky Contact ◽  
Two Dimensional

The electronic properties of an MoS2 and graphene heterostructure are investigated by density functional calculations.

scholarly journals Adsorption of NO2 and H2S on ZnGa2O4(111) Thin Films: A First-Principles Density Functional Theory Study

2020 ◽  
Vol 10 (24) ◽  
pp. 8822
Author(s):  
Jen-Chuan Tung ◽  
Yi-Hung Chiang ◽  
Ding-Yuan Wang ◽  
Po-Liang Liu
Keyword(s):  
Work Function ◽  
First Principles ◽  
Density Functional ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
Function Change ◽  
Work Function Change ◽  
H2s Adsorption ◽  
Maximum Work

We performed first-principles total-energy density functional calculations to study the reactions of NO2 and H2S molecules on Ga–Zn–O-terminated ZnGa2O4(111) surfaces. The adsorption reaction and work functions of eight NO2 and H2S adsorption models were examined. The bonding of the nitrogen atom from a single NO2 molecule to the Ga atom of the Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of +0.97 eV. The bond joining the sulfur atom from a single H2S molecule and the Ga atom of Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of −1.66 eV. Both results concur with previously reported experimental observations for ZnGa2O4-based gas sensors.

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