ON THE MICROSCOPIC BEHAVIOR OF HYDROGEN IN AMORPHOUS SILICON

2005 ◽  
Vol 19 (15) ◽  
pp. 683-695 ◽  
Author(s):  
BLAIR R. TUTTLE
Keyword(s):  
Electronic Structure ◽  
Amorphous Silicon ◽  
Density Of States ◽  
Density Functional ◽  
Defect Formation ◽  
Microscopic Theory ◽  
Electronic Structure Calculations ◽  
Hydrogen Density ◽  
Structure Calculations

Microscopic aspects of the behavior of hydrogen in amorphous silicon are reviewed in the context of density functional electronic structure calculations. The relative energetics of various hydrogen complexes are presented. Also, a hydrogen density of states picture is used to describe hydrogen-related phenomena including diffusion and defect formation. A microscopic theory for hydrogen-related metastability will be discussed in detail.

First-Principles Investigation Density of States for LiNi1-xCoxO2 with x=0, 1/3, 2/3 and 1

2011 ◽  
Vol 239-242 ◽  
pp. 1862-1865 ◽  
Author(s):  
Yi Jie Gu ◽  
Yun Bo Chen ◽  
Hong Quan Liu ◽  
Hui Kang Wu ◽  
Xiao Wen Huang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Crystal Field ◽  
Density Of States ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Crystal Field Splitting ◽  
Partial Density ◽  
Exchange Splitting ◽  
Field Splitting ◽  
Structure Calculations

Computational studies have been carried out on the LiNi1-xCoxO2compounds based on density-functional theory. Quantum-mechanical calculations are performed using a total-energy pseudopotential code. Density of states and partial density of states are calculated with the considering the spin state of Ni and Co. Electronic structure calculations suggest that the exchange splitting is controlled by Co content. As the Co content increased, the exchange splitting decreased. Electronic structure calculations show that the crystal field splitting is controlled by the second content. With Co contents increasing, the crystal field splitting decreased for LiNi1-xCoxO2with x=0, 1/3 and 2/3. The study also shows that the interaction of Ni ion with surrounding O ions and Li ions will be changed and prevents Li ions from leaving LiNiO2with the increasing substitution Co for Ni in LiNiO2.

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.

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