scholarly journals Ab-initio method to investigate Organic Halide Based Double Perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for Opto-electronic Applications

2022 ◽  
Author(s):  
Saba Maqsood ◽  
Altaf Ur Rahman ◽  
M. Nawaz ◽  
M. Ashfaq Ahmed ◽  
Mumtaz Manzoor ◽  
...  
Keyword(s):  
Ab Initio ◽  
Double Perovskites ◽  
Ab Initio Method ◽  
Organic Halide

Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

2021 ◽  
Author(s):  
Samuel Silva dos Santos ◽  
Michel L. Marcondes ◽  
Ivan P. Miranda ◽  
Pedro Rocha-Rodrigues ◽  
Lucy Vitória Credidio Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Electric Polarization ◽  
Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

Comparative Study of Li, Na, and K Adsorptions on Graphite by Using ab Initio Method

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10751-10755 ◽  
Author(s):  
Z. H. Zhu ◽  
G. Q. Lu
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ab Initio Method

Ab-initio study of lead-free double Perovskites Cs2AgZBr6 (Z = Bi, Sb) for Solar cells and other renewable energy applications

2022 ◽  
Vol 306 ◽  
pp. 122781
Author(s):  
Muhammad Waqas Mukhtar ◽  
M. Ramzan ◽  
Muhammad Rashid ◽  
Altaf Hussain ◽  
Muhammad Imran ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
Ab Initio ◽  
Lead Free ◽  
Double Perovskites ◽  
Ab Initio Study ◽  
Energy Applications

Study on IR Spectral Parameters of NO by Ab Initio Method

2021 ◽  
Vol 41 (2) ◽  
pp. 0230001
Author(s):  
杨全顺 Yang Quanshun ◽  
江涛 Jiang Tao ◽  
李辉 Li Hui ◽  
高铁锁 Gao Tiesuo
Keyword(s):  
Ab Initio ◽  
Ab Initio Method ◽  
Spectral Parameters
Sign in / Sign up

Export Citation Format

Share Document