Startseite Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
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Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential

  • Amina Cherifi , Dalila Mesri , Amina Amar , Souraya Laksari , Adlane Sayede EMAIL logo , Omar Benhelal und Abbes Chahed
Veröffentlicht/Copyright: 16. März 2016
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 230 Heft 5-7

Abstract

We report first principle study of Nowotny Chimney Ladder silicide Os2Si3, calculated using the full-potential augmented plane-wave method based on the density functional theory. Thus, total energies and energy gap values were determined within the local density and conjugate gradient approximations, using also their correction called: the modified Becke-Johnson potential, in order to treat the exchange-correlation potential energy. Our results show that this compound exhibits semiconducting character with a direct gap at the Γ point of the Brillouin zone, which is confirmed by other experimental and theoretical works. Results on band structures, density of states, and charge-density distributions are presented. In addition, we performed calculations of optical properties by determining the complex dielectric function from which are derived the other parameters.

Keywords: DFT; FP-LAPW; GGA; mBJ; Electronic Structure; Optical Properties
Received: 2015-10-14
Accepted: 2016-2-4
Published Online: 2016-3-16
Published in Print: 2016-5-28

©2016 Walter de Gruyter Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Congratulations to Michael Springborg
  4. Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
  5. Construction of Constrained Dipole Oscillator Strength Distributions
  6. Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
  7. An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
  8. Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
  9. Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
  10. Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
  11. Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
  12. The VES Hypothesis and Protein Conformational Changes
  13. Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
  14. A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
  15. Defect Effects on the Interfacial Interactions between a (5, 5) Carbon Nanotube and an Al (111) Surface
  16. Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
  17. The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
  18. Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets
  19. Conformational and Vibrational Analysis of 2-, 3- and 4-Pyridinecarbonyl Chloride Using DFT
  20. Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
  21. Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
  22. Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
  23. Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
  24. Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
  25. Diversity Characterization of Binary Clusters by Means of a Generalized Distance
  26. First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
  27. The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
  28. Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
  29. Surface Plasmon Assisted Two-Photon Ionization of Noble and Alkali Metal Clusters
  30. Temperature Dependence of Stability of Copper Clusters
  31. Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
https://doi.org/10.1515/zpch-2015-0711
Schlagwörter für diesen Artikel
DFT; FP-LAPW; GGA; mBJ; Electronic Structure; Optical Properties

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Congratulations to Michael Springborg
  4. Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
  5. Construction of Constrained Dipole Oscillator Strength Distributions
  6. Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
  7. An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
  8. Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
  9. Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
  10. Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
  11. Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
  12. The VES Hypothesis and Protein Conformational Changes
  13. Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
  14. A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
  15. Defect Effects on the Interfacial Interactions between a (5, 5) Carbon Nanotube and an Al (111) Surface
  16. Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
  17. The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
  18. Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets
  19. Conformational and Vibrational Analysis of 2-, 3- and 4-Pyridinecarbonyl Chloride Using DFT
  20. Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
  21. Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
  22. Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
  23. Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
  24. Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
  25. Diversity Characterization of Binary Clusters by Means of a Generalized Distance
  26. First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
  27. The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
  28. Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
  29. Surface Plasmon Assisted Two-Photon Ionization of Noble and Alkali Metal Clusters
  30. Temperature Dependence of Stability of Copper Clusters
  31. Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
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