Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
نویسندگان
چکیده
منابع مشابه
Ab initio molecular-dynamics study of the structural, vibrational, and electronic properties of glassy GeSe2.
We present results of an ab initio molecular-dynamics study of glassy GeSe2 using a 216 atom model. The network topology of our model is analyzed through partial pair correlations, angle distributions, partial static structure factors, and ring structures. The total static structure factor and first sharp diffraction peak are in good agreement with experiment. The vibrational density of states ...
متن کاملAb-initio study of the structural and phononic properties sodium hydroxide (Research Article)
In this work the structural phase stability and phononic properties of sodium hydroxide compound have been reported. The calculations have been performed using the pseudo potential method with plane wave based on density functional theory (DFT). Local density approximation (LDA) and generalized gradient approximation (GGA) have been used for modeling the exchange-correlation potential. Negative...
متن کاملAb initio calculations of thermal radiative properties: The semiconductor GaAs
Spectral reflectance of GaAs from infrared (IR) to ultra-violet (UV) bands is predicted using ab initio calculations. We first predict the spectral dielectric function. Two major mechanisms exist for different photon wavelength, namely, photon–electron coupling in the UV to near-IR region and photon–phonon coupling in the far-IR region. For the near-IR to UV band, the electronic band structure ...
متن کاملAb initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine
The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...
متن کاملAb initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)
In this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled BN, AlN and GaN nanotubes.The electron-electron interactions were expressed within the local density approximation (LDA). Wehave also obtained the Phonon dispersion and elastic constants of these nanotubes using the densityf...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: AIP Advances
سال: 2014
ISSN: 2158-3226
DOI: 10.1063/1.4904031