Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX 3 (X═F and Cl)

2021 ◽  
Author(s):  
Muhammad Arif ◽  
Ali H. Reshak ◽  
Shams U. Zaman ◽  
Mudasser Husain ◽  
Nasir Rahman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Halide Perovskites

scholarly journals Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Hongcun Bai ◽  
Wenxin Ji ◽  
Xiangyu Liu ◽  
Liqiong Wang ◽  
Nini Yuan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Dielectric Constants ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relative Stabilities ◽  
As Doping ◽  
Quantum Chemistry Calculations ◽  
Heteroatom Substitution

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

Study of pressure induced physical properties of ZnZrO3 perovskite using density functional theory

2020 ◽  
Vol 753 ◽  
pp. 137601 ◽  
Author(s):  
N.A. Noor ◽  
Muhammad Rashid ◽  
Ghulam M. Mustafa ◽  
M.I. Khan ◽  
Asif Mahmood ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Functional Theory

scholarly journals Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory

2017 ◽  
Vol 425 ◽  
pp. 823-832 ◽  
Author(s):  
Ruben E. Ambrusi ◽  
C. Romina Luna ◽  
Mario G. Sandoval ◽  
Pablo Bechthold ◽  
M. Estela Pronsato ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Functional Theory
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