An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

2012 ◽  
Vol 14 (38) ◽  
pp. 13171 ◽  
Author(s):  
Roberto Peverati ◽  
Donald G. Truhlar
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Local Approximation ◽  
Exchange Correlation ◽  
Structure Calculations

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.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

scholarly journals Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional

2011 ◽  
Vol 679-680 ◽  
pp. 261-264 ◽  
Author(s):  
Tamas Hornos ◽  
Adam Gali ◽  
Bengt Gunnar Svensson
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
Carbon Vacancy ◽  
Correction Scheme ◽  
Hybrid Density Functional ◽  
Structure Calculations

Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy is proposed to be responsible for the Z1/2 and EH6/7 DLTS centers.

Delocalization and new phase in americium: Density-functional electronic structure calculations

2000 ◽  
Vol 61 (12) ◽  
pp. 8119-8124 ◽  
Author(s):  
Per Söderlind ◽  
R. Ahuja ◽  
O. Eriksson ◽  
B. Johansson ◽  
J. M. Wills
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
New Phase ◽  
Structure Calculations

scholarly journals Metallic bands in chevron-type polyacenes

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33844-33850
Author(s):  
Mohammed A. Kher-Elden ◽  
Ignacio Piquero-Zulaica ◽  
Kamel M. Abd El-Aziz ◽  
J. Enrique Ortega ◽  
Zakaria M. Abd El-Fattah
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Expansion Method ◽  
Electronic Structure Calculations ◽  
Plane Wave Expansion ◽  
Plane Wave Expansion Method ◽  
Functional Theory ◽  
Structure Calculations ◽  
Molecular Nanostructures

We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.

Theoretical investigation of energy gap bowing in CdSxSe1−x alloy quantum dots

2017 ◽  
Vol 19 (22) ◽  
pp. 14495-14502
Author(s):  
Laxman Tatikondewar ◽  
Anjali Kshirsagar
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Energy Gap ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Alloy Quantum Dots ◽  
Structure Calculations

To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).

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