scholarly journals First-principles calculations to investigate structural, elastic, electronic, lattice dynamic and optical properties for scandium and yttrium nitrides in zinc blend structure

2021 ◽  
Author(s):  
Mohamed Amine Ghebouli ◽  
Brahim Ghebouli ◽  
Aldjia Zeghad ◽  
Tayeb Chihi ◽  
Messaoud Fatmi ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Lattice Dynamic ◽  
First Principles Calculations ◽  
Zinc Blend

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 ◽  
Vol 271 ◽  
pp. 115266
Author(s):  
Zijia Zhao ◽  
Yongliang Yong ◽  
Ruilin Gao ◽  
Song Hu ◽  
Qingxiao Zhou ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations

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 ◽  
Mn Doped

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

2021 ◽  
pp. 127574
Author(s):  
Mohammad Reda Kabli ◽  
Jalil ur Rehman ◽  
M. Bilal Tahir ◽  
Muhammad Usman ◽  
Arshid Mahmood Ali ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural Electronics
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