Optical properties of antiferroelectric Cs2Nb4O11: Absorption spectra and first-principles calculations

2011 ◽  
Vol 110 (10) ◽  
pp. 103515 ◽  
Author(s):  
H. L. Liu ◽  
C. R. Huang ◽  
G. F. Luo ◽  
W. N. Mei
Keyword(s):  
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Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
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pp. 1025-1029
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Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Adsorption, sensing and optical properties of molecules on BC3 monolayer: First-principles calculations

2021 ◽  
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pp. 115266
Author(s):  
Zijia Zhao ◽  
Yongliang Yong ◽  
Ruilin Gao ◽  
Song Hu ◽  
Qingxiao Zhou ◽  
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First Principles ◽  
First Principles Calculations

First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

2021 ◽  
Vol 154 ◽  
pp. 110049
Author(s):  
Nsajigwa Mwankemwa ◽  
Shanjun Chen ◽  
Shufang Gao ◽  
Yi Xiao ◽  
Weibin Zhang ◽  
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Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
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Electronic structure and optical properties of plutonium dioxide from first-principles calculations

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

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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Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations

2021 ◽  
pp. 127574
Author(s):  
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Jalil ur Rehman ◽  
M. Bilal Tahir ◽  
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Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural Electronics
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