The stability, fracture toughness and electronic structure at γ-Ni (101)/(Ti, Nb)C (110) interface: A first-principles investigation

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.

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Effects of rare-earth substitution on the stability and electronic structure of REZnOSb (RE=La–Nd, Sm–Gd) investigated via first-principles calculations

Chemical Physics ◽

10.1016/j.chemphys.2010.12.006 ◽

2011 ◽

Vol 380 (1-3) ◽

pp. 54-60 ◽

Cited By ~ 8

Author(s):

Kai Guo ◽

Zhen-Yong Man ◽

Qi-Gao Cao ◽

Hao-Hong Chen ◽

Xiangxin Guo ◽

...

Keyword(s):

Electronic Structure ◽

Rare Earth ◽

First Principles ◽

First Principles Calculations ◽

The Stability ◽

Rare Earth Substitution

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First-principles study of Sc-doping effect on the stability, electronic structure and photocatalytic properties of Sr2TiO4

Thin Solid Films ◽

10.1016/j.tsf.2013.06.067 ◽

2013 ◽

Vol 542 ◽

pp. 276-280 ◽

Cited By ~ 3

Author(s):

J.N. Yun ◽

Z.Y. Zhang ◽

J.F. Yan ◽

W. Zhao

Keyword(s):

Electronic Structure ◽

First Principles ◽

Photocatalytic Properties ◽

Doping Effect ◽

First Principles Study ◽

The Stability

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Effect of B/N co-doping on the stability and electronic structure of single-walled carbon nanotubes by first-principles theory

Nanotechnology ◽

10.1088/0957-4484/20/37/375705 ◽

2009 ◽

Vol 20 (37) ◽

pp. 375705 ◽

Cited By ~ 33

Author(s):

Yung-Ta Li ◽

Tei-Chen Chen

Keyword(s):

Carbon Nanotubes ◽

Electronic Structure ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Co Doping ◽

The Stability ◽

Walled Carbon Nanotubes

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First-principles study of the stability and electronic structure of metal hydrides

Physical Review B ◽

10.1103/physrevb.66.144107 ◽

2002 ◽

Vol 66 (14) ◽

Cited By ~ 142

Author(s):

H. Smithson ◽

C. A. Marianetti ◽

D. Morgan ◽

A. Van der Ven ◽

A. Predith ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Metal Hydrides ◽

First Principles Study ◽

Structure Of Metal ◽

The Stability

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First principles study of the stability and electronic structure of the icosahedral La13, La13−1, and La13+1 clusters

The Journal of Chemical Physics ◽

10.1063/1.1647513 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5081-5086 ◽

Cited By ~ 21

Author(s):

Dong-Bo Zhang ◽

Jiang Shen

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Study ◽

The Stability

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Calculation of the Stability and the Polarizability of Isolated Fullerene Molecules as a Function of Charge State

MRS Proceedings ◽

10.1557/proc-270-209 ◽

1992 ◽

Vol 270 ◽

Author(s):

Andrew A. Quong ◽

Mark R. Pederson

Keyword(s):

Dielectric Constant ◽

Electronic Structure ◽

Simple Model ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Local Density ◽

Neutral Molecule ◽

Local Density Functional ◽

The Stability

ABSTRACTWe present first-principles local density functional calculations of the electronic structure and energetics of neutral and negatively charged fullerene molecules. We find thatthe negatively charged -1 state is stable relative to the neutral molecule and that the -2 state is stable relative to the neutral molecule but not to the -1 state of the molecule. We have also performed calculations of the electronic polarizabilities for different charged states and developed a simple model to estimate the dielectric constant of fullerene based crystals.

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