Ab Initio Calculations of Electronic Properties of Al Doped LaMnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 762-765
Author(s):  
A. Chik ◽  
S. Saad ◽  
R.M. Zaki ◽  
F. Che Pa ◽  
C.K. Yeoh
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Fermi Level ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Perovskite Manganites ◽  
Functional Theory ◽  
Temperature Range ◽  
Energy Approximation

The electronic structure of the perovskite manganites LaMnO3 and La2/3 Al1/3 MnO3 was presented. The calculations were made within density functional theory (DFT) and PBE exchange correlations energy approximation. It was found that inclusion of Al dopants add additional states near the Fermi level and decreasing the resistivity values for all temperature range.

Ab Initio Calculations of Electronic and Magnetic Properties of AlMnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 757-761
Author(s):  
Abdullah Chik ◽  
S. Saad ◽  
Cheow Keat Yeoh ◽  
R.M. Zaki ◽  
F. Che Pa
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Ground State ◽  
Density Functional ◽  
Covalent Bonding ◽  
Perovskite Manganites ◽  
Functional Theory ◽  
Cubic Crystal ◽  
Energy Approximation

The electronic structure of the perovskite manganites AlMnO3cubic crystal was presented. The calculations were made within density functional theory and PBE exchange correlations energy approximation. It was found that the crystal exhibit covalent bonding between Mn and O with superexchange mechanism. At groundstate, AlMnO3stabilizes in antiferromagnetic structure with semi metallic like nature at the ground state.

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

Tuning the electronic structure properties of MoS2 monolayers with carbon doping

2019 ◽  
Vol 21 (21) ◽  
pp. 11168-11174 ◽  
Author(s):  
Wiliam Ferreira da Cunha ◽  
Ramiro Marcelo dos Santos ◽  
Rafael Timóteo de Sousa Júnior ◽  
Renato Batista Santos ◽  
Geraldo Magela e Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Doping ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Mos2 Monolayers ◽  
Structure Properties

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations.

Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

2019 ◽  
Vol 11 (02) ◽  
pp. 2030001 ◽  
Author(s):  
Dung Nguyen-Trong ◽  
Cuong Nguyen-Chinh ◽  
Van Duong-Quoc
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Lattice Constant ◽  
Density Of States ◽  
Impurity Concentration ◽  
Density Functional ◽  
Unit Cell ◽  
Functional Theory ◽  
The Density Functional Theory

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electronic properties of bulk AuCu by the Density Functional Theory (DFT). The lattice properties are determined by the lattice constant, the unit cell volume and the total energy on unit cell. The electronic properties are determined by the band gap, the Partial Density of States (PDOS) and the total Density of States (DOS) of materials. The obtained results showed the effect of the interaction potential and the Cu impurity concentration on the lattice structure and the electronic structure of bulk AuCu.

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