Elasticity, electronic structure, chemical bonding and optical properties of monoclinic ZrO2 from first-principles

Physica B Condensed Matter ◽

10.1016/j.physb.2010.10.057 ◽

2011 ◽

Vol 406 (3) ◽

pp. 345-350 ◽

Author(s):

Qi-Jun Liu ◽

Zheng-Tang Liu ◽

Li-Ping Feng

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

Monoclinic Zro2

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First principles calculation on electronic structure, chemical bonding, elastic and optical properties of novel tungsten triboride

Journal of Central South University ◽

10.1007/s11771-014-1967-7 ◽

2014 ◽

Vol 21 (2) ◽

pp. 500-505 ◽

Author(s):

Yi-fu Wang ◽

Qing-lin Xia ◽

Yan Yu

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

First Principles Calculation

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Electronic structure, chemical bonding and optical properties of Di-2-pyrymidonium dichloride diiodide (C4H5ClIN2O) from first-principles

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2014.12.009 ◽

2015 ◽

Vol 31 ◽

pp. 372-379 ◽

Author(s):

Sikander Azam ◽

A.H. Reshak

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles

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First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2008.11.011 ◽

2009 ◽

Vol 70 (2) ◽

pp. 412-416 ◽

Author(s):

Zhenbao Feng ◽

Haiquan Hu ◽

Shouxin Cui ◽

Chenglin Bai ◽

Hengshuai Li

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

First Principles Study

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Electronic Structure, Optical Properties, Chemical Bonding and Elastic Properties of Ca2LiC3H by First Principles Investigation

Advanced Science Letters ◽

10.1166/asl.2012.4248 ◽

2012 ◽

Vol 17 (1) ◽

pp. 149-155

Author(s):

Yuandong Peng ◽

Qinglin Xia ◽

Liuxian Pan ◽

Junming Ran ◽

Liya Li ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Elastic Properties ◽

Chemical Bonding ◽

First Principles

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Electronic structure, chemical bonding and optical properties of the nonlinear optical crystal ZnGeP2by first-principles calculations

Physica Scripta ◽

10.1088/0031-8949/91/1/015801 ◽

2015 ◽

Vol 91 (1) ◽

pp. 015801 ◽

Author(s):

S R Zhang ◽

L H Xie ◽

S D Ouyang ◽

X W Chen ◽

K H Song

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

Nonlinear Optical ◽

First Principles Calculations ◽

Nonlinear Optical Crystal ◽

Optical Crystal

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Electronic structure and optical properties of plutonium dioxide from first-principles calculations

Rare Metals ◽

10.1007/s12598-014-0280-9 ◽

2014 ◽

Vol 35 (8) ◽

pp. 643-648 ◽

Author(s):

Jun Chen ◽

Da-qiao Meng ◽

Qiu-Yun Chen ◽

Wen-Hua Luo

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Plutonium Dioxide

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Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.77.587 ◽

2020 ◽

Vol 77 (7) ◽

pp. 587-591

Author(s):

Rundong Liang ◽

Xiuwen Zhao ◽

Guichao Hu ◽

Weiwei Yue ◽

Xiaobo Yuan ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

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First-principles study on the electronic structure and optical properties of Mn-doped NaNbO3

2015 Symposium on Piezoelectricity, Acoustic Waves, and Device Applications (SPAWDA) ◽

10.1109/spawda.2015.7364445 ◽

2015 ◽

Author(s):

Shu-lan Zhou ◽

Xiao-dong Han ◽

Xian Zhao ◽

Xiang-ping Jiang

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Study ◽

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First-Principles Investigation on Electronic Structure and Optical Properties of Wurtzite InxGa1-xN Alloys

Rare Metal Materials and Engineering ◽

10.1016/s1875-5372(16)60044-9 ◽

2015 ◽

Vol 44 (12) ◽

pp. 3027-3031 ◽

Author(s):

Ruan Xingxiang ◽

Zhang Fuchun ◽

Zhang Weihu

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles

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ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF CRYSTALLINE C60

Modern Physics Letters B ◽

10.1142/s0217984992000399 ◽

1992 ◽

Vol 06 (06) ◽

pp. 309-321 ◽

Author(s):

W.Y. CHING ◽

MING-ZHU HUANG ◽

YONG-NIAN XU ◽

FANQI GAN

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Optical Spectrum ◽

Local Density ◽

Low Dielectric Constant ◽

Experimental Measurements ◽

Absorption Bands ◽

Low Dielectric ◽

The electronic structure and optical properties of crystalline C 60 and their pressure dependence have been studied by first-principles local density calculations. It is shown that fcc C 60 has a low dielectric constant and an optical spectrum rich in structures. The spectrum shows five disconnected absorption bands in the 1.4 to 7.0 eV region with sharp structures in each band that can be attributed to critical point transitions. This is a manifestation of the localized molecular structure coupled with long range crystalline order unique to the C 60 crystal. At a sufficient high pressure, the structures in the optical spectrum start to merge due to the merging of the bands. These results are in good agreement with some recent experimental measurements.

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