scholarly journals Optical bandgap and absorption spectra of Y doped ZnO studied by first-principle calculations

2016 ◽  
Vol 65 (3) ◽  
pp. 037103
Author(s):  
Qu Ling-Feng ◽  
Hou Qing-Yu ◽  
Zhao Chun-Wang
Keyword(s):  
Absorption Spectra ◽  
Optical Bandgap ◽  
First Principle ◽  
First Principle Calculations ◽  
Doped Zno

First-principle calculations and experimental investigation on the infrared emissivity property of Mg-doped ZnO

2017 ◽  
Vol 95 ◽  
pp. 354-360 ◽  
Author(s):  
Tengchao Guo ◽  
Guoyue Xu ◽  
Shujuan Tan ◽  
Ning Liu ◽  
Jianchao Zhang ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
First Principle ◽  
Infrared Emissivity ◽  
First Principle Calculations ◽  
Doped Zno ◽  
Mg Doped

Study on interactions between Cadmium and defects in Cd-doped ZnO by first-principle calculations

2011 ◽  
Vol 13 (2) ◽  
pp. 384-387 ◽  
Author(s):  
Xin Tang ◽  
Haifeng Lü ◽  
Qingyu Zhang ◽  
Jijun Zhao ◽  
Yuyuan Lin
Keyword(s):  
First Principle ◽  
First Principle Calculations ◽  
Doped Zno

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 .

scholarly journals Explanation of ferromagnetism origin in N-doped ZnO by first-principle calculations

2016 ◽  
Vol 39 (1) ◽  
pp. 315-319 ◽  
Author(s):  
A EL AMIRI ◽  
H LASSRI ◽  
E K HLIL ◽  
M ABID
Keyword(s):  
First Principle ◽  
First Principle Calculations ◽  
Doped Zno
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