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.

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.

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 New parametrization of Skyrme's interaction for regularized multireference energy density functional calculations

2012 ◽  
Vol 86 (5) ◽  
Author(s):  
K. Washiyama ◽  
K. Bennaceur ◽  
B. Avez ◽  
M. Bender ◽  
P.-H. Heenen ◽  
...  
Keyword(s):  
Energy Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Energy Density Functional

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

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.

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

Ab initio Study of the Hydrogen Molecule on ZnO Surfaces

2011 ◽  
Vol 1327 ◽  
Author(s):  
Po-Liang Liu ◽  
Yen-Ting Wu ◽  
Yu-Jin Siao
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Density Functional ◽  
Ab Initio Study ◽  
Dissociative Chemisorption ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Chemical Potentials ◽  
Rich Condition ◽  
Surface Models

ABSTRACTWe conduct first-principles total-energy density functional calculations to study the interaction of H2 on ZnO surfaces. Four surface models of Zn-terminated (0001)-, O-terminated (0001)-, $(10{\bar 1}0)-$, and $(2{\bar 1}{\bar 1}0)-$oriented ZnO planes in the presence of H2 are evaluated. The relative stability of four different surface models is examined as a function of the chemical potentials of oxygen and hydrogen. We find that only surfaces of O-terminated (0001)-oriented ZnO models exhibit active sites for the dissociation of H2, which in turn enables the formation of water from dissociative chemisorption of 2H on the O-terminated ZnO(0001) surface. The surface energy of O-terminated ZnO(0001) surface in the presence of water was found to be negative under the O-rich and H-rich condition. The findings agree with the experimental observations that ZnO epitaxial layers are easily etched by hydrogen at typical growth temperatures.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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