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

Through the first-principle calculations based on density functional theory and experimental investigation, the structural stability elastic properties and mechanical properties of Ti2Cu and Ti18Cu5Nb1 intermetallics were studied. The first-principle calculations showed that the ratio of bulk modulus to shear modulus (B/G) and Poisson’s ratio (ν) of Ti2Cu and Ti18Cu5Nb1 intermetallics were 2.03, 0.288, and 2.22, 0.304, respectively, indicating that the two intermetallics were ductile. This was confirmed by the compression tests, which showed that the plastic strain of both intermetallics was beyond 25%. In addition, the yield strength increased from the 416 to 710 MPa with the addition of Nb. The increase in strength is the result of three factors, namely covalent bond tendency, fine grain strengthening, and solid solution strengthening. This finding gives clues to design novel intermetallics with excellent mechanical properties by first-principle calculations and alloying.

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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

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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

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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

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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 .

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