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.

scholarly journals Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
L. Mikaeilzadeh ◽  
A. Tavana ◽  
F. Khoeini
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Ground State ◽  
Density Functional ◽  
Functional Theory ◽  
Band Inversion ◽  
Topological State ◽  
Antiferromagnetic Ground State

AbstractIn this works, we study the electronic structure and magnetic properties of the Pr-Ni-Bi half-Heusler systems based on density functional theory. We use the σ GGA + U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of the total magnetic moment of the unit cell, based on the Slater-Pauling behavior in the half-Heusler systems, this system has an antiferromagnetic ground state because of the localized Pr-f electrons. By increasing the magnitude of the effective U parameter, band-inversion occurs in the band structure of this system, which shows the possibility of topological state occurrence.

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.

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Min Jia ◽  
Dapeng Yang ◽  
Chikowore Panashe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

AB INITIO STUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OF Con(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT

2011 ◽  
Vol 22 (04) ◽  
pp. 359-369
Author(s):  
M. SAMAH ◽  
B. MOULA
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Ground State ◽  
Density Functional ◽  
Magnetic Moments ◽  
Stability Study ◽  
Ab Initio Study ◽  
Functional Theory ◽  
The Stability ◽  
Magic Cluster

The lowest-energy geometric and isomers of freestanding Co n clusters (n = 2 - 10) and their corresponding magnetic moments have been studied using the Siesta code based on pseudopotential density-functional theory. The calculated results show that there are many isomers near the ground state. Different isomers hold different magnetic moment. The stability study shows that among the investigated clusters, the hexamer one is the most stable and is the magic cluster. Dissociation channels energy are also studied.

Graphene sheet with periodic vacancy: A first principles study

2021 ◽  
Author(s):  
Deepti Maikhuri ◽  
Jaiparkash Jaiparkash ◽  
Haider Abbas
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Graphene Sheet ◽  
First Principles ◽  
Density Functional ◽  
Computational Analysis ◽  
Functional Theory ◽  
First Principles Study

Abstract We present a comprehensive first-principles study of the electronic structure of graphene sheet with periodic vacancy. We report the structural, electronic, and magnetic properties of the graphene sheet with periodic vacancy that possess 48 C & 28 H atoms. Computational analysis based on density functional theory predicts that the periodic vacancy can modulate the properties of graphene sheet. Results show that periodic vacancies lead to the manipulation of band gap & could be utilized to tailor the electronic properties of the sheet. Also, it is found that, the graphene sheet with periodic vacancy is non-magnetic in nature.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

2017 ◽  
Vol 19 (42) ◽  
pp. 28928-28935 ◽  
Author(s):  
Ya Yang ◽  
Jihua Zhang ◽  
Shunbo Hu ◽  
Yabei Wu ◽  
Jincang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Cation Vacancies ◽  
First Principles Study

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies.

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