Solid Solutions of AB2C4 Defect Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
T.M. de Pascale ◽  
M. Marinelli ◽  
F. Meloni ◽  
G. Mula ◽  
M. Serra ◽  
...  
Keyword(s):  
Total Energy ◽  
Structural Stability ◽  
Solid Solutions ◽  
Spinel Structure ◽  
Theoretical Study ◽  
Stability Diagram ◽  
First Principle ◽  
Crystalline Phases ◽  
First Principle Calculations

AbstractAB2C4 defect semiconductors can be thought of as generalized zincblende compounds, in which the presence of two different cations and of vacant sites favours the formation of several crystalline phases. In this work we present a theoretical study of the structural stability of the ZnxCdl-xIn2S4 solid solutions. The end compounds crystallize in a layer (x = 1) and in a spinel structure (x = 0). Total energy first principle calculations have been performed for both phases and for various values of x. The theoretical structural stability diagram compares very well with experiment.

scholarly journals First principle study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions

2021 ◽  
Vol 70 (11) ◽  
pp. 117102-117102
Author(s):  
Zhang Shuo-Xin ◽  
◽  
Liu Shi-Yu ◽  
Yan Da-Li ◽  
Yu Qian ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
Solid Solutions ◽  
First Principle

Theoretical Analysis of the DOS and Band Structural Properties of Ti1-XSnxO2 Solid Solutions

2012 ◽  
Vol 465 ◽  
pp. 33-36
Author(s):  
Zhi Dong Lin ◽  
Wen Long Song ◽  
Ju Cheng Zheng
Keyword(s):  
Band Gap ◽  
Solid Solutions ◽  
Density Functional ◽  
Wide Band ◽  
Low Energy ◽  
Low Density ◽  
First Principle ◽  
Wide Band Gap ◽  
Functional Theory ◽  
First Principle Calculations

The band structure and density of states (DOS) of Ti1-xSnxO2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1 were investigated by means of the first-principle calculations based on density functional theory. The result indicated that band gap and Fermi level of TiO2-SnO2 vary continuously from those of pure TiO2 to those of Sn content increasing. In addition, the DOS moves towards low energy and the bang gap is broadened with growing value of x. The wide band gap and the low density of the states in the conduction band result in the enhancement of photoactivity in Ti1-xSnxO2.

Theoretical Study of the Effect of Ca Doping on the Electronic Properties of LiCoO2

2011 ◽  
Vol 415-417 ◽  
pp. 1643-1646 ◽  
Author(s):  
Zhen Hui Sun ◽  
Wei Hua Liu ◽  
Qi Xin Wan ◽  
Dong Mei Li ◽  
Zhi Hua Xiong
Keyword(s):  
Band Structure ◽  
Electronic Properties ◽  
Crystalline Structure ◽  
Doping Concentration ◽  
Theoretical Study ◽  
First Principle ◽  
Ca Doping ◽  
First Principle Calculations ◽  
Densities Of States ◽  
Valence Bands

Based on the first-principle calculations, we present a study of the effect of Ca doping on the electronic properties of LiCoO2. Studies of band structure and densities of states show that hole states, which enhance the conductivity of semiconductor appear in the valence bands of Ca-doped material due to the increase of Co4+concentration. It is further found that the Ca doping concentration should be controlled within 10 mol% of LiCoO2to keep the crystalline structure unchanged. We expect this study might be helpful for synthesizing good conductivity LiCoO2by controlling Ca doping.

FIRST-PRINCIPLES INVESTIGATION INTO FERROMAGNETISM IN C-DOPED ZINC OXIDE CLUSTERS (ZnO)n; N = 1 – 12

2011 ◽  
Vol 10 (04n05) ◽  
pp. 577-580 ◽  
Author(s):  
HITESH SHARMA ◽  
RANBER SINGH
Keyword(s):  
Zinc Oxide ◽  
Total Energy ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principle ◽  
Average Magnetic Moment ◽  
First Principle Calculations ◽  
Carbon Impurities ◽  
Doped Zno ◽  
Zno Clusters

We report the first-principle calculations of ferromagnetism in C -doped ZnO clusters. The carbon impurities in ZnO clusters are doped at substitutional O or Zn sites and at interstitial sites and the total energy calculations suggest C at O site is more stable than that at Zn site. The substitutional C impurity is found more favorable than interstitial C impurity in these clusters. The ZnC region is mainly responsible for the observed ferromagnetism in ZnO:C systems. The average magnetic moment of Zn n O n–m C m clusters is found to be 2 μB/ C for n, m < 7. For n, m > 6 the magnetic moment decreases below 2 μB/ C . The magnetic moment in ( ZnO )n C i; i = 1 – 2 is found to be 0.1–2.0 μB/ C . The combination of substitutional and interstitial C impurities in ZnO clusters leads to magnetic moment of 0.4–1.0 μB/ C .

Theoretical Study of the Effect of (F, Li) Codoping on P-Type Tendency in ZnO

2011 ◽  
Vol 189-193 ◽  
pp. 1660-1663
Author(s):  
Zhi Hua Xiong ◽  
Lan Li Chen ◽  
Qi Xin Wan
Keyword(s):  
Formation Energy ◽  
Theoretical Study ◽  
First Principle ◽  
First Principle Calculations ◽  
Rich Condition ◽  
Transition Level ◽  
P Type ◽  
Zno Doping

Based on the first-principle calculations, we present a study for p-type ZnO doping. The calculated results show that (F, Li) codoping can suppress the formation of interstitial Li because the formation energy of FO-LiZn is lower than that of FO-Lii under O-rich condition. However, it is also found that FO-LiZn codoping could not realize p-type ZnO because FO-LiZn forms a fully passive complex. Interestingly, we further find FO-2LiZn is a stable acceptor that has lower formation energy and shallower transition level under O-rich condition. We expect this study might be helpful for synthesizing good p-type ZnO by controlling (F, Li) codoping.

Pressure effect on the hardness of diamond and W2B5: First-principle calculations

2017 ◽  
Vol 31 (12) ◽  
pp. 1750137 ◽  
Author(s):  
Shi-Quan Feng ◽  
Yang Yang ◽  
Jun-Yu Li ◽  
Xiao-Xu Jiang ◽  
Hai-Ning Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Elastic Properties ◽  
Structural Stability ◽  
Pressure Effect ◽  
Empirical Method ◽  
First Principle ◽  
First Principle Calculations ◽  
Semi Empirical

In this paper, we employed first-principle calculations to investigate the elastic properties, electronic properties and hardness of diamond and hexagonal W2B5 compounds under high pressure. The elastic properties were carried out to discuss the structural stability and the bond components of diamond and hexagonal W2B5. The electronic properties were presented to analysis the change of the bond components for W2B5. In addition, the hardness of these two crystals under high pressure was calculated by a semi-empirical method considering the role of metallic components and the effect of pressure on the hardness of diamond and hexagonal W2B5 was discussed.

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