scholarly journals Light–Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics

2020 ◽  
Vol 16 (9) ◽  
pp. 5601-5620
Author(s):  
Florian Buchholz ◽  
Iris Theophilou ◽  
Klaas J. H. Giesbertz ◽  
Michael Ruggenthaler ◽  
Angel Rubio
Keyword(s):  
First Principles ◽  
Hybrid Orbital

First-Principles Study on Chemical Bonding Characteristics between Cr and Single-Walled Silicon Nanotubes

2013 ◽  
Vol 798-799 ◽  
pp. 30-34
Author(s):  
Ai Qing Wu ◽  
Li Yang
Keyword(s):  
Carbon Nanotubes ◽  
Structural Properties ◽  
Adsorption Energy ◽  
Chemical Bonding ◽  
First Principles ◽  
Subsequent Formation ◽  
Silicon Nanotubes ◽  
Hole Position ◽  
Hybrid Orbital ◽  
Bonding Characteristics

The adsorption energy and structural properties of Cr doped armchair (5, 5) single-walled silicon or Carbon nanotubes are investigated in detail by the first-principles theory. It is found that Cr atom above on hole position is most energetically favorable for SWSiNTs, which means that Cr atom is prone to absorb on Silicon nanotubes than Carbon nanotubes. Structural analyses suggest that Cr adsorption in silicon nanotubes induces the dehybridization of mixed sp2-sp3hybrid orbital and the subsequent formation of sp3-like orbital. That enhances the adsorption energy of silicon nanotubes.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

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
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