scholarly journals Recent progress in III-V based ferromagnetic semiconductors: Band structure, Fermi level, and tunneling transport

2014 ◽  
Vol 1 (1) ◽  
pp. 011102 ◽  
Author(s):  
Masaaki Tanaka ◽  
Shinobu Ohya ◽  
Pham Nam Hai
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Recent Progress ◽  
Ferromagnetic Semiconductors ◽  
Tunneling Transport

Effect of proximity of the Fermi level to singular points in the band structure on the kinetic and lattice properties of metals and alloys

1988 ◽  
Vol 154 (3) ◽  
pp. 525 ◽  
Author(s):  
V.P. Antropov ◽  
Valentin G. Vaks ◽  
M.I. Katsnel'son ◽  
V.G. Koreshkov ◽  
A.I. Likhtenshtein ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Metals And Alloys ◽  
Singular Points

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.

scholarly journals An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
M. I. Naher ◽  
S. H. Naqib
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Optical Parameters ◽  
Electronic Density ◽  
Electronic Band ◽  
Wide Range ◽  
Weyl Semimetals

AbstractIn recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

scholarly journals Electronic stripes and transport properties in borophene heterostructures

Nanoscale ◽  
2019 ◽  
Vol 11 (38) ◽  
pp. 17894-17903 ◽  
Author(s):  
G. H. Silvestre ◽  
Wanderlã L. Scopel ◽  
R. H. Miwa
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Transport Properties ◽  
Electronic Band Structure ◽  
Electronic States ◽  
Electronic Band

(Left) Localization of the electronic states near the Fermi level, and the electronic band structure projected on the S1 and S2 stripes. (Right) Transmission probabilites parallel (y) and perpendicular (x) to the S1/S2 borophene superlattice.

scholarly journals Gapped metals as thermoelectric materials revealed by high-throughput screening

2020 ◽  
Vol 8 (34) ◽  
pp. 17579-17594 ◽  
Author(s):  
Francesco Ricci ◽  
Alexander Dunn ◽  
Anubhav Jain ◽  
Gian-Marco Rignanese ◽  
Geoffroy Hautier
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
High Throughput Screening ◽  
Degenerate Semiconductors

Gapped metals present in their band structure a gap near the Fermi level. This key feature makes these metals comparable to degenerate semiconductors and thus suitable as thermoelectrics. The present screening searches them systematically.

Structural and Magnetic Study on the Effect of Substitution of Cobalt by d-Valent Elements of Co2FeSi Heusler Alloy

2016 ◽  
Vol 708 ◽  
pp. 37-41
Author(s):  
Muhammad Noor Syazwan Saimin ◽  
Siti Sumaiyah Sheikh Abdul Aziz ◽  
A.M.M. Ali ◽  
Oskar Hasdinor Hassan ◽  
Muhd Zu Azhan Yahya ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Magnetic Moment ◽  
Local Magnetic Moment ◽  
Half Metallic ◽  
New States ◽  
Full Heusler

In this paper, the effect of substitution of Co by d-valent elements such as Ag and Pt on electronic structure and magnetic properties of full Heusler type Co2FeSi alloys was investigated. Structural study reveals the presence of a small gap in the minority band structure around the vicinity of the Fermi level on Co2FeSi resulting to half-metallic behaviour. However, CoFeSiAg and CoFeSiPt cannot preserved the half-metalicity due to disappearing of the gap in the minority band structure due to the creation of new states around the Fermi level in the minority density of states. The variation in the magnetic moment of Co2FeSi with change of the atoms was attributed to the change in the local magnetic moment of atoms.

First Principles Calculations of Graphene Doped with Al, P and Si Heteroatoms

2017 ◽  
Vol 16 ◽  
pp. 52-55 ◽  
Author(s):  
Maria Teresa Romero ◽  
Yuliana Avila Alvarado ◽  
Reyes Garcia-Diaz ◽  
Carlos Rodriguez Garcia ◽  
Raul Ochoa Valiente ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Density Functional ◽  
Pristine Graphene ◽  
High Symmetry ◽  
Linear Dispersion ◽  
Graphene Layers ◽  
Doping Effects ◽  
Semiconductor Behavior ◽  
Quantum Espresso

In this work, studies of the doping effects on the electronic and structural properties of graphene were performed. Calculations have been done within the periodic density functional theory (DFT) as implemented in PWscf code of the Quantum Espresso Package. Graphene layers have been modeled using the 4x4 periodic supercells. The doping is explored considering phosphorus (P), aluminum (Al) and silicon (Si) heteroatoms. One heteroatom per supercell was considered. Electronic structure results show that the pristine graphene has a linear dispersion at high symmetry K point and zero gap. Band structure of graphene doped with Al atoms exhibit a metal behavior since a valence band crosses the Fermi level. Graphene doped with P also presents a metal behavior but in this case a conduction band crosses the Fermi level. In addition, when the dopant is Si the band structure shows a semiconductor behavior with a 0.3 eV gap. In all cases, the zero gap energy characteristic of graphene was changed by dopant heteroatom. The Dirac lineal dispersion relation is preserved only in the pristine graphene.

Effect of proximity of the Fermi level to singular points in the band structure on the kinetic and lattice properties of metals and alloys

1988 ◽  
Vol 31 (3) ◽  
pp. 278-280 ◽  
Author(s):  
V I Antropov ◽  
Valentin G Vaks ◽  
M I Katsnel'son ◽  
V G Koreshkov ◽  
A I Likhtenshteĭn ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Metals And Alloys ◽  
Singular Points
Sign in / Sign up

Export Citation Format

Share Document