Study of the electronic structure, stability and magnetic quenching of CrGen (n = 1–17) clusters: a density functional investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (101) ◽  
pp. 83004-83012 ◽  
Author(s):  
Kapil Dhaka ◽  
Debashis Bandyopadhyay
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Density Functional ◽  
Structure Stability ◽  
Functional Investigation ◽  
Enhanced Stability

The current DFT based study of CrGen (n = 1–20) series shows that the enhanced stability of the ground state clusters CrGe10 and CrGe14 can be explained by means of 18-electron rule. However, it cannot be applied for highly symmetric CrGe12 cluster.

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

1998 ◽  
Vol 108 (23) ◽  
pp. 9868-9876 ◽  
Author(s):  
U. Birkenheuer ◽  
U. Gutdeutsch ◽  
N. Rösch ◽  
A. Fink ◽  
S. Gokhale ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Investigation

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

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.

First Principle Study of the Electronic Structure of Gd2SrAl2O7

2010 ◽  
Vol 434-435 ◽  
pp. 448-450
Author(s):  
J. Feng ◽  
Wei Pan ◽  
B. Xiao ◽  
Rui Fen Wu ◽  
Chun Lei Wan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
First Principle ◽  
Ionic Bond ◽  
Covalent Character ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
A Charge

The ground state electronic structure of Gd2SrAl2O7 are calculated using first principles, we found that only the Density functional theory (DFT) + U can correctly describe the Gd2SrAl2O7 as a charge-transfer type insulator. Gd-O and Al-O bonds have strong covalent character and Sr-O is a perfect ionic bond. The band gap of Gd2SrAl2O7is 3.9 eV, and it is opened due the large U correction for 4f orbit.

Sign in / Sign up

Export Citation Format

Share Document