Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

Chinese Physics B ◽

10.1088/1674-1056/23/11/117103 ◽

2014 ◽

Vol 23 (11) ◽

pp. 117103 ◽

Author(s):

Wei-Yin Li ◽

Fu-Yi Chen

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Density Functional ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quantum Clusters

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Nanocrystalline Eu-doped PrB6 hexaborides with tunable optical absorption: A combined experimental and density functional theory study

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413364 ◽

2022 ◽

Vol 624 ◽

pp. 413364

Author(s):

Jun Wang ◽

Lihong Bao ◽

O. Tegus ◽

Luo Meng Chao ◽

Zizhong Liu

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Optical absorption spectra of boron clusters Bn (n = 2–5) for application in nano scintillator – a time dependent density functional theory study

The European Physical Journal B ◽

10.1140/epjb/e2016-70341-x ◽

2016 ◽

Vol 89 (9) ◽

Author(s):

Rajendra K. Shivade ◽

Brahmananda Chakraborty

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Optical Absorption Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

Boron Clusters ◽

Dependent Density

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Structural, optical and vibrational properties of Cr2O3 with ferromagnetic and antiferromagnetic order: A combined experimental and density functional theory study

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2017.07.103 ◽

2017 ◽

Vol 444 ◽

pp. 16-22 ◽

Author(s):

T. Larbi ◽

B. Ouni ◽

A. Gantassi ◽

K. Doll ◽

M. Amlouk ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Antiferromagnetic Order ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold

The Journal of Physical Chemistry A ◽

10.1021/jp061582v ◽

2006 ◽

Vol 110 (39) ◽

pp. 11346-11352 ◽

Author(s):

Th. Doneux ◽

F. Tielens ◽

P. Geerlings ◽

Cl. Buess-Herman

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of the atomic structure, formation energy, and vibrational properties of nitrogen-vacancy-oxygen defects in silicon

Journal of Applied Physics ◽

10.1063/1.3387912 ◽

2010 ◽

Vol 108 (3) ◽

pp. 033513 ◽

Author(s):

F. Sahtout Karoui ◽

A. Karoui

Keyword(s):

Density Functional Theory ◽

Structure Formation ◽

Atomic Structure ◽

Density Functional ◽

Formation Energy ◽

Nitrogen Vacancy ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/21/48/485404 ◽

2009 ◽

Vol 21 (48) ◽

pp. 485404 ◽

Author(s):

Victor Milman ◽

Alexander Perlov ◽

Keith Refson ◽

Stewart J Clark ◽

Jacob Gavartin ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tetragonal Zirconia ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Temperature and pressure effects on the elasticity behavior, electronic and vibrational properties of Al, Li, LiAl and Li2Al: A density functional theory study

Computational Materials Science ◽

10.1016/j.commatsci.2015.04.048 ◽

2015 ◽

Vol 106 ◽

pp. 50-58 ◽

Author(s):

D. Chen ◽

Y.P. Cang ◽

Y.S. Luo ◽

H.M. Yang ◽

J.Y. Zhao ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Pressure Effects ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Temperature And Pressure ◽

Temperature And Pressure Effects

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Electronic and vibrational properties of graphene monolayers with iron adatoms: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2014.06.126 ◽

2015 ◽

Vol 334 ◽

pp. 2-6 ◽

Author(s):

Nicholas Dimakis ◽

Nestor E. Navarro ◽

Julian Velazquez ◽

Andres Salgado

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Coupling of magnetic ordering and vibrational properties: a density functional theory study of magnetic and structural phase transitions

Phase Transitions ◽

10.1080/01411590701228455 ◽

2007 ◽

Vol 80 (4-5) ◽

pp. 445-468 ◽

Author(s):

Xing-Qiu Chen ◽

W. Wolf ◽

R. Podloucky

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Density Functional ◽

Structural Phase ◽

Magnetic Ordering ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Structural Phase Transitions ◽

Functional Theory

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Optical properties of pure graphene in various forms: a time dependent density functional theory study

RSC Advances ◽

10.1039/c4ra06727d ◽

2014 ◽

Vol 4 (92) ◽

pp. 50606-50613 ◽

Author(s):

S. Chopra ◽

L. Maidich

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Optical Absorption ◽

Oscillator Strength ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

Optical absorption in graphene nano-ribbons (GNRs) of various shapes and isomeric forms was studied using time dependent density functional theory based calculations. The highest oscillator strength was found for rectangular GNRs.

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