Optical Properties of Emeraldine Salt Polymers from Ab Initio Calculations:  Comparison with Recent Experimental Data

2007 ◽  
Vol 111 (11) ◽  
pp. 2800-2805 ◽  
Author(s):  
Renato Colle ◽  
Pietro Parruccini ◽  
Andrea Benassi ◽  
Carlo Cavazzoni
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Recent Experimental Data ◽  
Emeraldine Salt

Concentration-Dependence of Self-Interstitial and Boron Diffusion in Silicon

2008 ◽  
Vol 1070 ◽  
Author(s):  
Wolfgang Windl
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Ab Initio Calculations ◽  
Fermi Level ◽  
Total Energy ◽  
Ab Initio ◽  
The Self ◽  
Recent Experimental Data ◽  
Boron Diffusion ◽  
Experimental Values

ABSTRACTIn this paper, we discuss the accuracy of ab-initio calculations for self-interstitial and boron dif-fusion in silicon in light of recent experimental data by de Salvador et al. and Bracht et al. Map-ping the experimental data onto the activation energy vs. Fermi level representation commonly used to display ab-initio results, we show that the experimental results are consistent with each other. While the theoretical LDA value for the boron activation energy as a function of the Fermi level agrees well with experiment, we find for the self-interstitial in line with other calculations an underestimation of the experimental values, despite using total-energy corrections.

Ab initio calculations of exchange interactions, Magnetic and optical properties of (Cu,TM)AlO2 (TM: Ti, V, Cr, Mn and Fe,): LDA and SIC approximation

Optik ◽  
2016 ◽  
Vol 127 (17) ◽  
pp. 6991-6996 ◽  
Author(s):  
Ayoub Laghrissi ◽  
El Mehdi Salmani ◽  
Mustapha Dehmani ◽  
Hamid Ez-Zahraouy ◽  
Abdelilah Benyoussef
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Exchange Interactions

AB INITIO CALCULATIONS OF THE MAGNETO-OPTICAL RESPONSE OF LAYERED SYSTEMS

2002 ◽  
Vol 09 (02) ◽  
pp. 1135-1142
Author(s):  
HUBERT EBERT ◽  
ALEXANDER PERLOV ◽  
TILMANN HUHNE
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Conductivity ◽  
Atomic Layer ◽  
Magnetic Multilayer ◽  
Layered Systems ◽  
Layer System ◽  
Multilayer Systems

The concept of the layer-resolved optical conductivity [Formula: see text] applied by means of a conventional band structure method is introduced. It is demonstrated that it allows a detailed discussion of the magneto-optical properties of magnetic multilayer systems. In particular it is found that the layer-projected optical conductivity [Formula: see text] of an atomic layer is influenced by only very few neighboring layers. This property can be exploited within the Baukasten principle, which aims to predict the magneto-optical properties of a complex layer system from the properties calculated for a closely related but simpler one.

Structural, electronic, and optical properties and bond stiffness of ScAl3C3-type LaCd3P3 phases: ab initio calculations

2019 ◽  
Vol 134 ◽  
pp. 115-120 ◽  
Author(s):  
Shiquan Feng ◽  
Jianling Zhao ◽  
Yang Yang ◽  
Xuerui Cheng ◽  
Chaosheng Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic And Optical Properties

Conformational Structure of Chloromethyldichlorophosphines

2002 ◽  
Vol 57 (6-7) ◽  
pp. 333-336
Author(s):  
Evgenii A. Romanenko ◽  
Alexander M. Nesterenko
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Conformational Structure ◽  
Gauche Conformation ◽  
Nuclear Quadrupole ◽  
Set Up ◽  
Good Agreement

IThe 35Cl nuclear quadrupole resonances (77 K) and ab initio calculations of trichloromethyldichlorophosphine () show that it exists in the chess conformation form. The barrier to internal rotation about the P-C bond in I at the RHF/6-31++ G(d,p) level equals to 38.1 kJ mol-1. In chloromethyldichlorophosphine (II) the extension of the basis set up to the RHF/6-311++G(df, pd) level does not improve the description of the most preferable gauche-conformation; only if electron correlation (at the MP2 level) is taken into account the results are in a good agreement with experimental data.

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