First-Principles Study of NaFeAs, NaCoAs, and NaNiAs
スポンサーリンク
概要
- 論文の詳細を見る
To investigate the material dependence of the electronic structure of arsenide superconductors, the chemical trend of the Kohn–Sham band structures of a series of compounds, i.e., NaFeAs, NaCoAs, and NaNiAs, is studied by first-principles calculation based on generalized gradient approximation. Hypothetical structures of NaCoAs and NaNiAs in $P4/nmm$ are found to be stable by structural optimization simulation. Results on the electronic states suggest that a characteristic two-dimensional electronic structure appearing as rodlike Fermi pockets is clearly found only in NaFeAs, while three-dimensional electronic structures are found in NaCoAs and NaNiAs with larger density of states than NaFeAs at the Fermi level, when paramagnetic electronic states are assumed.
- Physical Society of Japanの論文
- 2009-12-15
著者
-
Kusakabe Koichi
Graduate School Of Engineering Science Osaka University
-
Nakanishi Akitaka
Graduate School Of Engineering Science Osaka University
-
Nakanishi Akitaka
Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531
関連論文
- Extended String Order Parameter in the (S=1, 1/2) Mixed Spin Chain(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- The Trimer State of a (S=1,S=1/2) Ferrimagnetic Spin Chain as the Exact Ground State
- Magnetization Process of (S=3/2, S=1) Anisotropic Ferrimagnetic Spin Chain(Low Dimensional Systems, Field-Induced Phase Transitions and Dynamics in Quantum Spin Systems)
- Numerical Study of the Magnetization Process of Nanoscale Ferrimagnetic Ring Mn_6R_6(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- A Model of a Switching Molecular Junction with a Ring-shaped Molecule(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- First-Principles Electronic Structure Calculation of LaCo_2 in MgCu_2 Structure(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- Half-Metallic p-Electron Ferromagnetism in Ca and Sr Pnictides(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- Flat Bands of a Tight-Binding Electronic System with Hexagonal Structure
- Conduction Properties of a Distorted Buckled Carbon Nanotube in the Vibrational Normal Mode
- Generation of Nano-Catalyst Particles by Spinodal Nano-Decomposition in Perovskite
- General Rule and Materials Design of Negative Effective $U$ System for High-$T_{\text{c}}$ Superconductivity
- Partial Ferromagnetism in Semimetallic Two-Band Models(New Developments in Strongly Correlated Electron Systems)
- The Effects of Encapsulated Fullerene on Dynamical Properties of a Peapod(Condensed Matter : Structure, Mechanical and Thermal Properties)
- Theoretical Prediction of Synthesis Methods to Create Magnetic Nanographite (Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties)
- A Rigorous Extension of the Kohn-Sham Equation for Strongly Correlated Electron Systems
- Distribution of Eigenvalues of Non-Hermitian Random XXZ Model
- Van der Waals Interactions for Isolated Systems Calculated Using Density Functional Theory within Plasmon-Pole Approximation
- An Extension of the Kohn-Sham Equations for the Correlated Electron Systems(New Developments in Strongly Correlated Electron Systems)
- Theoretical Simulation of Deformed Carbon Nanotubes with Adsorbed Metal Atoms: Enhanced Reactivity by Deformation
- Elastic Constants of Co/Pt Superlattice Studied by Acoustic Measurements and Ab initio Calculations
- First-Principles Study of NaFeAs, NaCoAs, and NaNiAs
- 20pEC-2 Decoration of graphite single atomic vacancies with hydrogen atoms : atomically-resolved scanning tunneling microscopy study
- Pair-Hopping Mechanism for Layered Superconductors
- 27aXJ-4 Electronic structure of graphitic edges and vacancies functionalized with hydrogen and oxygen functional groups
- Publisher's Note: "Van der Waals Interactions for Isolated Systems Calculated Using Density Functional Theory within Plasmon-Pole Approximation"
- A Model of a Switching Molecular Junction with a Ring-shaped Molecule(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)