scholarly journals Quantum Self-Consistent Ab-Initio Lattice Dynamics

2021 ◽  
pp. 107945
Author(s):  
Ambroise van Roekeghem ◽  
Jesús Carrete ◽  
Natalio Mingo
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Self Consistent

High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach

2015 ◽  
Vol 28 (2) ◽  
pp. 168-172
Author(s):  
Zhao-yi Zeng ◽  
Cui-e Hu ◽  
Xun Liu ◽  
Zhang Wei ◽  
Ling-cang Cai
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Phase Stability ◽  
Lattice Dynamics ◽  
High Pressure Phase ◽  
Self Consistent ◽  
Pressure Phase

Self-Consistent-Field Approach to Lattice Dynamics

1970 ◽  
Vol 1 (6) ◽  
pp. 2723-2734 ◽  
Author(s):  
W. C. Kerr ◽  
A. Sjölander
Keyword(s):  
Lattice Dynamics ◽  
Field Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Ab Initio Study of Lattice Dynamics of Dodecaborides ZrB12 and LuB12

2020 ◽  
Vol 14 (S1) ◽  
pp. S19-S21
Author(s):  
N. M. Chtchelkatchev ◽  
M. V. Magnitskaya ◽  
E. S. Clementyev ◽  
P. A. Alekseev
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Ab Initio Study

A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions

2004 ◽  
Vol 08 (11) ◽  
pp. 1311-1324 ◽  
Author(s):  
Maddalena Pizzotti ◽  
Elisabetta Annoni ◽  
Renato Ugo ◽  
Silvia Bruni ◽  
Silvio Quici ◽  
...  
Keyword(s):  
Ab Initio ◽  
Planar Structure ◽  
Third Order ◽  
Incident Wavelength ◽  
Pull System ◽  
Nlo Response ◽  
Self Consistent ◽  
Order Of Magnitude ◽  
Zero Frequency

A multitechnique investigation of the determination of the order of magnitude of the second and third order NLO response of [5-[(4-dimethylaminophenyl)ethynyl]-15-[(4-nitrophenyl)ethynyl]-10,20-diphenylporphyrinato]nickel(II) (1) is reported with the aim to produce self consistent evidence for a significant NLO response of this kind of push-pull porphyrin chromophore. The experimental multitechnique approach is based on the EFISH technique, working with a non-resonant incident wavelength of 1.907 μm, on the solvatochromic method and finally on a vibrational method, avoiding any fluorescence or resonance interference. A theoretical MNDO-TDHF evaluation of the zero-frequency quadratic and cubic hyperpolarizabilities of an ab initio optimized planar structure is also reported. The order of magnitude of the quadratic hyperpolarizability of (1) at zero frequency (β0), was found to be significantly lower than that reported for the corresponding Cu (II) or Zn (II) complexes with the same push-pull porphyrin chromophore.

Theory of DX Centers in AlxGa1-x Alloys

1989 ◽  
Vol 163 ◽  
Author(s):  
D. J. Chadi ◽  
S. B. Zhang
Keyword(s):  
Theoretical Model ◽  
Ab Initio ◽  
Electronic Properties ◽  
Lattice Distortion ◽  
Substitutional Site ◽  
Ionization Energies ◽  
Dx Centers ◽  
Large Lattice ◽  
Self Consistent ◽  
Pseudo Potential

AbstractA theoretical model for DX centers which explains their unusual electronic properties in terms of two distinct bonding configurations for donor impurities in AlxGa1-x As alloys is examined. The results of our ab initio self-consistent pseudo-potential calculations show that for x > ≃20%, the normal fourfold coordinated substitutional site becomes unstable with respect to a large lattice distortion. The model explains the large difference between the thermal and optical ionization energies of DX centers.

Sign in / Sign up

Export Citation Format

Share Document