First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO
                    2
                    by GGA +
                    U
                    methods

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Physical Review Materials ◽

10.1103/physrevmaterials.3.073601 ◽

2019 ◽

Vol 3 (7) ◽

Cited By ~ 1

Author(s):

Niraj K. Nepal ◽

Liping Yu ◽

Qimin Yan ◽

Adrienn Ruzsinszky

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

First Principles Study ◽

Metal Dichalcogenides

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First-principles study on structural and electronic properties of AlNSix heterosheet

Physica B Condensed Matter ◽

10.1016/j.physb.2012.03.018 ◽

2012 ◽

Vol 407 (12) ◽

pp. 2301-2305 ◽

Cited By ~ 8

Author(s):

Jing Zhang ◽

Jian-Min Zhang ◽

Ke-Wei Xu

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study ◽

Structural And Electronic Properties

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First-principles study of the structural, mechanical and electronic properties of ZnX 2 O 4 (X=Al, Cr and Ga)

Chinese Physics B ◽

10.1088/1674-1056/20/4/047102 ◽

2011 ◽

Vol 20 (4) ◽

pp. 047102 ◽

Cited By ~ 17

Author(s):

Liang Zhang ◽

Guang-Fu Ji ◽

Feng Zhao ◽

Zi-Zheng Gong

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study

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First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2009.07.001 ◽

2009 ◽

Vol 41 (10) ◽

pp. 1795-1799 ◽

Cited By ~ 3

Author(s):

Tao He ◽

Hongyu Zhang ◽

Zhenhai Wang ◽

Xuejuan Zhang ◽

Zexiao Xi ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Cobalt Silicide ◽

First Principles Study

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First principles study of the electronic properties of twinned SiC nanowires

Journal of Nanoparticle Research ◽

10.1007/s11051-010-0017-0 ◽

2010 ◽

Vol 13 (1) ◽

pp. 185-191 ◽

Cited By ~ 12

Author(s):

Zhiguo Wang ◽

Shengjie Wang ◽

Chunlai Zhang ◽

Jingbo Li

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study ◽

Sic Nanowires

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Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01762e ◽

2014 ◽

Vol 16 (27) ◽

pp. 14096-14107 ◽

Cited By ~ 38

Author(s):

Bhaskar Chilukuri ◽

Ursula Mazur ◽

K. W. Hipps

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Surface Interactions ◽

Dispersion Interactions ◽

Functional Theory ◽

First Principles Study ◽

Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

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