First-Principles Calculations of Energy Band for Wurtzite ZnO under Uniaxial Loading along [0001] Direction

2014 ◽  
Vol 633-634 ◽  
pp. 324-328
Author(s):  
Li Xin Li ◽  
Jun Liang Zhao ◽  
Xue Mao Guan
Keyword(s):  
Crystal Field ◽  
First Principles ◽  
Energy Gap ◽  
Uniaxial Stress ◽  
Uniaxial Loading ◽  
Crystal Field Splitting ◽  
First Principles Calculations ◽  
Field Splitting ◽  
Absolute Value ◽  
Splitting Energy

First-principles calculations are carried out to analyze the variation of the energy gap and the absolute value of the crystal-field splitting energy of wurtzite zinc oxide under uniaxial loading along [0001] direction. The uniaxial loading in [0001] direction is predicted to be more effective to adjust the energy gap than applying the hydrostatic pressure, without changing the direct energy-gap nature. The top of the valence band is sensitive to the uniaxial stress, and the absolute value of the crystal-field splitting energy reaches the minimum when the uniaxial stress is about 2 GPa. The variation in electronic properties originates mainly from the relatively lower density of the valence electrons inc-axis direction.

scholarly journals Orientation-dependent structural and photocatalytic properties of LaCoO 3 epitaxial nano-thin films

2018 ◽  
Vol 5 (2) ◽  
pp. 171376 ◽  
Author(s):  
Yan-ping Zhang ◽  
Hai-feng Liu ◽  
Hai-long Hu ◽  
Rui-shi Xie ◽  
Guo-hua Ma ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Binding Energy ◽  
Bond Length ◽  
Crystal Field ◽  
Compressive Strain ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
Oriented Films ◽  
Splitting Energy ◽  
The Mean

LaCoO 3 epitaxial films were grown on (100), (110) and (111) oriented LaAlO 3 substrates by the polymer-assisted deposition method. Crystal structure measurement and cross-section observation indicate that all the LaCoO 3 films are epitaxially grown in accordance with the orientation of LaAlO 3 substrates, with biaxial compressive strain in the ab plane. Owing to the different strain directions of CoO 6 octahedron, the mean Co–O bond length increases by different amounts in (100), (110) and (111) oriented films compared with that of bulk LaCoO 3 , and the (100) oriented LaCoO 3 has the largest increase. Photocatalytic degradation of methyl orange indicates that the order of photocatalytic activity of the three oriented films is (100) > (111) > (110). Combined with analysis of electronic nature and band structure for LaCoO 3 films, it is found that the change of the photocatalytic activity is closely related to the crystal field splitting energy of Co 3+ and Co–O binding energy. The increase in the mean Co–O bond length will decrease the crystal field splitting energy of Co 3+ and Co–O binding energy and further reduce the value of band gap energy, thus improving the photocatalytic activity. This may also provide a clue for expanding the visible-light-induced photocatalytic application of LaCoO 3 .

scholarly journals Determination of the crystal field splitting energy in Cd3As2 using magnetooptics

2019 ◽  
Vol 100 (15) ◽  
Author(s):  
G. Krizman ◽  
T. Schumann ◽  
S. Tchoumakov ◽  
B. A. Assaf ◽  
S. Stemmer ◽  
...  
Keyword(s):  
Crystal Field ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
Splitting Energy

Crystal-Field Splitting of Orthohydrogen in Solid Parahydrogen

1967 ◽  
Vol 19 (25) ◽  
pp. 1417-1420 ◽  
Author(s):  
Walter N. Hardy ◽  
James R. Gaines
Keyword(s):  
Crystal Field ◽  
Crystal Field Splitting ◽  
Field Splitting

Magnetic Anisotropy in Single Crystals of Zn–Mn and Zn–Cr

1974 ◽  
Vol 52 (18) ◽  
pp. 1759-1764 ◽  
Author(s):  
F. T. Hedgcock ◽  
S. Lenis ◽  
P. L. Li ◽  
J. O. Ström-Olsen ◽  
E. F. Wassermann
Keyword(s):  
Low Temperature ◽  
Magnetic Fields ◽  
Magnetic Anisotropy ◽  
Single Crystals ◽  
Crystal Field ◽  
Interaction Effects ◽  
Crystal Field Splitting ◽  
High Magnetic Fields ◽  
Field Splitting ◽  
Chromium Ion

We have extended the low temperature magnetic anisotropy measurements on single crystals of zinc containing up to 600 p.p.m. manganese from magnetic fields of 9 to 56 kG. The crystal field splitting parameters determined at low magnetic fields also characterizes the magnetic anisotropy at high magnetic fields. Manganese–manganese interaction effects are observed in the magnetic anisotropy at manganese concentrations greater than 300 p.p.m. Low temperature magnetic anisotropy measurements on single crystals of zinc containing up to 164 p.p.m. chromium are reported and indicate a crystal field splitting of 0.16 K for the chromium ion.

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