Studies of the mechanism of electrical conduction in As-doped ZnO by structural and chemical-bonding analyses and first principle calculations

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations.

Download Full-text

Study of Cu-doping effects on magnetic properties of Fe-doped ZnO by first principle calculations

Bulletin of Materials Science ◽

10.1007/s12034-014-0009-2 ◽

2014 ◽

Vol 37 (4) ◽

pp. 805-808 ◽

Cited By ~ 3

Author(s):

A. El Amiri ◽

H. Lassri ◽

M. Abid ◽

E. K. Hlil

Keyword(s):

Magnetic Properties ◽

First Principle ◽

Cu Doping ◽

First Principle Calculations ◽

Doping Effects ◽

Doped Zno

Download Full-text

Explanation of ferromagnetism origin in C-doped ZnO by first principle calculations

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2014.08.068 ◽

2015 ◽

Vol 374 ◽

pp. 338-341 ◽

Cited By ~ 14

Author(s):

A. El Amiri ◽

H. Lassri ◽

E.K. Hlil ◽

M. Abid

Keyword(s):

First Principle ◽

First Principle Calculations ◽

Doped Zno

Download Full-text

Tailoring of the Band Gap in Transition Metal-doped ZnO: First Principle Calculations

Materials Today Proceedings ◽

10.1016/j.matpr.2015.11.030 ◽

2015 ◽

Vol 2 (10) ◽

pp. 5246-5250 ◽

Cited By ~ 2

Author(s):

Muhammad Khalid ◽

Saira Riaz ◽

Shahzad Naseem

Keyword(s):

Transition Metal ◽

Band Gap ◽

First Principle ◽

First Principle Calculations ◽

Doped Zno ◽

Metal Doped

Download Full-text

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

Solid State Sciences ◽

10.1016/j.solidstatesciences.2010.11.040 ◽

2011 ◽

Vol 13 (2) ◽

pp. 384-387 ◽

Cited By ~ 25

Author(s):

Xin Tang ◽

Haifeng Lü ◽

Qingyu Zhang ◽

Jijun Zhao ◽

Yuyuan Lin

Keyword(s):

First Principle ◽

First Principle Calculations ◽

Doped Zno

Download Full-text

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

International Journal of Nanoscience ◽

10.1142/s0219581x11009076 ◽

2011 ◽

Vol 10 (04n05) ◽

pp. 577-580 ◽

Cited By ~ 1

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 .

Download Full-text