First-principles calculations of optical and electronic properties of pure and Sm3+-doped TiO2

Doped Tio2 ◽

Structural, optical and electronic properties of CuO and Zn doped CuO: DFT based First-principles calculations

Chemical Physics ◽

10.1016/j.chemphys.2019.110536 ◽

2020 ◽

Vol 528 ◽

pp. 110536 ◽

Cited By ~ 6

Author(s):

Meherun Nesa ◽

Md. Abdul Momin ◽

Mehnaz Sharmin ◽

A.H. Bhuiyan

Keyword(s):

Electronic Properties ◽

First Principles ◽

Optical and electronic properties of poly(para-phenylene) by first principles calculations and experimental results

10.1109/stsm.1994.836122 ◽

1994 ◽

Author(s):

C. Ambrosch-Draxl ◽

R. Abt ◽

J.A. Majewski ◽

P. Vogl ◽

K.D. Aichholzer ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Experimental Results ◽

Optical and electronic properties of crystalline poly(para-phenylene) by first-principles calculations and experimental results

Synthetic Metals ◽

10.1016/0379-6779(94)02509-w ◽

1995 ◽

Vol 69 (1-3) ◽

pp. 411-414 ◽

Cited By ~ 12

Author(s):

C. Ambrosch-Draxl ◽

J.A. Majewski ◽

P. Vogl ◽

G. Leising ◽

R. Abt ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Experimental Results ◽

Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations

Journal of Photonics for Energy ◽

10.1117/1.jpe.8.026501 ◽

2018 ◽

Vol 8 (02) ◽

pp. 1 ◽

Cited By ~ 1

Author(s):

Tamer S. El-Shazly ◽

Walid M. Hassan ◽

Sayed S. Abd El Rehim ◽

Nageh K. Allam

Keyword(s):

Electronic Properties ◽

First Principles ◽

First-principles calculations for geometrical structures and electronic properties of Si-doped TiO2

Chemical Physics Letters ◽

10.1016/j.cplett.2008.03.018 ◽

2008 ◽

Vol 456 (1-3) ◽

pp. 71-75 ◽

Cited By ~ 70

Author(s):

Kesong Yang ◽

Ying Dai ◽

Baibiao Huang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Geometrical Structures ◽

Doped Tio2 ◽

Si Doped

Stability, and optical and electronic properties of ultrathin h-BNC

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08730b ◽

2017 ◽

Vol 19 (7) ◽

pp. 5629-5636 ◽

Cited By ~ 10

Author(s):

Andressa C. Bevilacqua ◽

Mateus Henrique Köhler ◽

Sérgio Azevedo ◽

Rogério J. Baierle

Keyword(s):

Solar Energy ◽

Electronic Properties ◽

First Principles ◽

Promising Material ◽

First principles calculations have shown ultrathin h-BNC to be a promising material for catalysis using solar energy.

Geometric and Electronic Properties of Sn-Doped TiO2 from First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp8043708 ◽

2008 ◽

Vol 113 (2) ◽

pp. 650-653 ◽

Cited By ~ 49

Author(s):

Run Long ◽

Ying Dai ◽

Baibiao Huang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Geometric And Electronic Properties

Doped Tio2 ◽

Optical and electronic properties of TiO2/GOQDs composites: A combined experimental and first-principles calculations study

Computational Materials Science ◽

10.1016/j.commatsci.2021.110503 ◽

2021 ◽

Vol 195 ◽

pp. 110503

Author(s):

V.R. Jauja-Ccana ◽

Allison V. Córdova Huamán ◽

Gustavo T. Feliciano ◽

Adolfo La Rosa-Toro Gómez

Keyword(s):

Electronic Properties ◽

First Principles ◽

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2021.412825 ◽

2021 ◽

Vol 606 ◽

pp. 412825

Author(s):

Wei-Hong Liu ◽

Wei Zeng ◽

Fu-Sheng Liu ◽

Bin Tang ◽

Qi-Jun Liu ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations

Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

Electrochimica Acta ◽

10.1016/j.electacta.2021.138157 ◽

2021 ◽

Vol 379 ◽

pp. 138157

Author(s):

Muhammad Mamoor ◽

Ruqian Lian ◽

Dashuai Wang ◽

Yaying Dou ◽

Yizhan Wang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Ionic Diffusion ◽

Diffusion Kinetics ◽

Kinetics Of