Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO3 by density function theory using GGA, LDA and PBEsol exchange correlation potentials

2014 ◽  
Vol 446 ◽  
pp. 32-38 ◽  
Author(s):  
M.R. Benam ◽  
N. Abdoshahi ◽  
M. Majidiyan Sarmazdeh
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Ab Initio Study ◽  
Effect Of Pressure ◽  
Exchange Correlation ◽  
Structural And Electronic Properties

Ab initio Study of Configurations of Cycloundeca-1,2,4,5,7,8,10-heptaene

2002 ◽  
Vol 2002 (11) ◽  
pp. 544-546
Author(s):  
Davood Nori-Shargh ◽  
Bita Soltani ◽  
Saeed Jameh-Bozorghi ◽  
Mohammad-Reza Talei Bavil Olyai
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Density Function ◽  
Molecular Orbital ◽  
Function Theory ◽  
Density Function Theory ◽  
Stable Configuration ◽  
Ab Initio Study ◽  
Opposite Chirality

Ab initio molecular orbital and density function theory (DFT) calculations as used to calculate the structure optimisation and configurational features of cycloundeca-1,2,4,5,7,8,10-heptaene (2) showed that the combination of two allenic units of the same chirality and a unit of opposite chirality yields an enantiomeric Z-isomer pair ( RSR and SRS) of C2 symmetry, which is the most stable configuration.

Ab initio investigation of ultrasmall silicon nanocrystal doping by phosphorous

2020 ◽  
Vol 34 (30) ◽  
pp. 2050284
Author(s):  
Shermakhmat Makhkamov ◽  
Feruza Umarova ◽  
Asror Normurodov ◽  
Nadimbek Sulaymonov ◽  
Mannab Tashmetov ◽  
...  
Keyword(s):  
Structural Change ◽  
Electronic Properties ◽  
Quantum Confinement ◽  
Function Theory ◽  
Density Function Theory ◽  
Structural Deformation ◽  
Length Scale ◽  
Bulk Silicon ◽  
Quantum Confinement Effects ◽  
Structural And Electronic Properties

The influence of a single phosphorous impurity on structural and electronic properties of spherical, diamond-like, hydrogen-passivated, ultrasmall Si[Formula: see text]H[Formula: see text], Si[Formula: see text]H[Formula: see text], Si[Formula: see text]H[Formula: see text] and Si[Formula: see text]H[Formula: see text] nanocrystals with silicon core diameters of 0.88, 1.03, 1.26 and 1.58 nm was studied by density function theory calculations. In this ultrasmall length scale, the dependence of structural deformation and electronic properties with gradually increasing sizes has not been practically investigated. A detailed analysis of the structural deformation and charge distribution initiated by the presence of the impurity is conducted to understand how structural change occurs within this length scale, where quantum confinement effects become predominant. The Si[Formula: see text]P[Formula: see text]H[Formula: see text] nanocrystal with P[Formula: see text] located in its center is completely deformed. In a larger nanocrystal, the spherical surrounding impurity remains and the P–Si bond lengths increase. In Si[Formula: see text]P[Formula: see text]H[Formula: see text], the first sphere is expanded, energies of phosphorous formation in central and subsurface positions differ insignificantly, and the P atom can be located in both the central and subsurface positions. In all nanoparticles, the charges of central P[Formula: see text] atoms are negative. The width of the bandgap in undoped nanocrystals is much larger than in bulk silicon and depends on their sizes. The phosphorous introduces the splitting level in the bandgap located closer to the conduction band.

Structural and electronic properties of PVDF derived polymer: Ab initio study

2020 ◽  
Author(s):  
Sarvesh Kumar Gupta ◽  
Jyoti Singh ◽  
Shivani Gupta ◽  
Abhishek Kumar Gupta
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Study ◽  
Structural And Electronic Properties
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