Electronic Structure Under Extreme Uniaxial Strains: Conductance in Metallic Nanocontacts.

1997 ◽  
Vol 499 ◽  
Author(s):  
Daniel Sánchez-Portal ◽  
Carlos Untiedt ◽  
José M. Soler ◽  
Juan J. Sáenz ◽  
Nicolas Agraït
Keyword(s):  
Electronic Structure ◽  
Fermi Surface ◽  
First Principles ◽  
Free Electron ◽  
Electron Gas ◽  
Uniaxial Stress ◽  
First Principles Calculations

ABSTRACTIn this work we address the behaviour of electronic structure under uniaxial stress, by first-principles calculations and experiments of conductance in nanometer-sized metallic contactes of Au and Al. These contacts are shown to be specially suitable for this purpose. The conductance behaviour is related to the change with strain of Fermi surface. Both experimental and theoretically Au behaves like the free electron gas but Al has the opposite behaviour.

The Electronic Structure And Phase Stabilities Of Metallic Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
B.L. Györffy ◽  
A. Barbieri ◽  
D.D. Jolnsoni ◽  
D.M. Nicholson ◽  
F.J. Pinski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fermi Surface ◽  
First Principles ◽  
Fermi Liquid ◽  
Condensed Matter ◽  
Metallic Alloys ◽  
First Principles Calculations ◽  
Effective Interactions ◽  
Atomic Nuclei ◽  
Positively Charged

AbstractCondensed matter consists of positively charged atomic nuclei and the electron glue which holds them together. Although it is attractive to attempt to oilodl it by nentral atoms interacting via. relatively weak pairwise ‘effective interactions’ in genbreak down the predictive and inter;retative power of the analysis. Hence, there is no substitute to forging a parameter-free and quantitative theory of the complex degenerate Fermi liquid ‘glue’ to complement phenomenological calculations. Such theory is the general aim of ’first-principles’ calculations of the electronic structure. This talk will concern past present and future first-principles calculations relevant it the state of compositional order in metallic alloys. Special attention will be paid to phaase insta bilities induced by Fermi Surface effects.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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

The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

2015 ◽  
Vol 56 (3) ◽  
pp. 492-496 ◽  
Author(s):  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
P. N. Shkumat ◽  
I. Ya. Nikiforov ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Spectroscopy Studies
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