scholarly journals Electronic and Magnetic Properties of Bulk and Monolayer CrSi2: A First-Principle Study

2018 ◽  
Vol 8 (10) ◽  
pp. 1885 ◽  
Author(s):  
Shaobo Chen ◽  
Ying Chen ◽  
Wanjun Yan ◽  
Shiyun Zhou ◽  
Xinmao Qin ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Phonon Dispersion ◽  
First Principle ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Phonon Dispersion Curves ◽  
Electronic And Magnetic Properties ◽  
Quantum Size ◽  
Spin Polarized

We investigated the electronic and magnetic properties of bulk and monolayer CrSi2 using first-principle methods based on spin-polarized density functional theory. The phonon dispersion, electronic structures, and magnetism of bulk and monolayer CrSi2 were scientifically studied. Calculated phonon dispersion curves indicated that both bulk and monolayer CrSi2 were structurally stable. Our calculations revealed that bulk CrSi2 was an indirect gap nonmagnetic semiconductor, with 0.376 eV band gap. However, monolayer CrSi2 had metallic and ferromagnetic (FM) characters. Both surface and confinement effects played an important role in the metallic behavior of monolayer CrSi2. In addition, we also calculated the magnetic moment of unit cell of 2D multilayer CrSi2 nanosheets with different layers. The results showed that magnetism of CrSi2 nanosheets was attributed to band energy between layers, quantum size, and surface effects.

scholarly journals Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

2019 ◽  
Vol 33 (5) ◽  
pp. 1507-1512 ◽  
Author(s):  
A. Azouaoui ◽  
M. El Haoua ◽  
S. Salmi ◽  
A. El Grini ◽  
N. Benzakour ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Critical Temperatures ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite

2019 ◽  
Vol 33 (29) ◽  
pp. 1950362 ◽  
Author(s):  
Oum Elkheir Youb ◽  
Zoubir Aziz ◽  
Feyza Zahira Meghoufel ◽  
Bouadjemi Boubdellah ◽  
Djoher Chenine ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Linearized Augmented Plane Wave

The structural, elastic, electronic and magnetic properties of the cubic [Formula: see text] anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+[Formula: see text][Formula: see text], where [Formula: see text] is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants [Formula: see text] show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+[Formula: see text][Formula: see text] and mBJ-GGA approaches. These results make [Formula: see text] a promising candidate for spintronics applications.

The Electronic and Magnetic Properties of Chemically Decorated Boron Nitride Sheet

2011 ◽  
Vol 130-134 ◽  
pp. 1439-1443
Author(s):  
Qing Zhou ◽  
Wei Jiang ◽  
An Long Kuang ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Density Functional ◽  
Electronic Devices ◽  
Wide Band ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized ◽  
Magnetic Transfer

The electronic and magnetic properties of the boron nitride (BN) sheets with different chemical decoration are investigated using the first-principles plane-wave calculations within density functional theory (DFT). It is demonstrated that bare BN sheets are nonmagnetic semiconductors with wide band gaps, and a metallic–semiconducting–half-metallic transition with a nonmagnetic– magnetic transfer can be realized through chemical decoration. Specifically, BN sheets modified by H with zigzag configuration still behave as semiconductors, while with armchair configuration are metallic. Nevertheless, decorating BN sheets by F or OH with zigzag configuration reveal half-metallic properties, then with armchair configuration present spin-polarized semiconducting characteristics. The results may be of importance in designing BN-based electronic devices for nanoelectronic applications.

Electronic and magnetic properties of Fe-doped GaN: first-principle calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Adam S. Abdalla ◽  
Muhammad Sheraz Khan ◽  
Suliman Alameen ◽  
Mohamed Hassan Eisa ◽  
Osamah Aldaghri
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Magnetic Coupling ◽  
First Principle ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations ◽  
Co Doped

Abstract We have systematically studied the effect of Fe co-doped on electronic and magnetic properties of wurtzite gallium nitride (GaN) based on the framework of density functional theory (DFT). It is found that GaN doped with Fe at Ga site is more stable than that at N-site. We calculate the electronic structure of pure and single Fe doped GaN within GGA and GGA + U method and find that Fe doped GaN is a magnetic semiconductor with the total magnetization of 5μ B . The magnetic coupling between Fe spins in Fe-doped GaN is an antiferromagnetic (AFM) under the super-exchange mechanism.

A DFT Study of Electronic and Magnetic Properties of Cr2O3 using Spin-Polarized Approach

2018 ◽  
Vol 1 (1) ◽  
pp. 91-96
Author(s):  
Abeer E. Aly ◽  
D. P. Rai
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Correlation Approximation

The study of Cr2O3 magneto-electric material, particularly, the profound understanding of its antiferro-magnetic, is vital for its spintronics applications. In this paper, we present a study on electronic and magnetic properties of Cr2O3 crystal using the first-principles calculations based on the density functional theory. For more accurate results, additional Hubbard (U) parameter has been employed to GGA as well. Our calculated results are homogeneous with available experimental measurements. Results show the effects produced by GGA+U method upon the electronic and magnetic features of the material. We prove that, the spherically symmetric GGA+U approach for exchange correlation approximation portray is a superior depiction of electronic and magnetic properties of Cr2O3.

scholarly journals Dumbbell configuration of silicon adatom defects on silicene nanoribbons

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Huynh Anh Huy ◽  
Quoc Duy Ho ◽  
Truong Quoc Tuan ◽  
Ong Kim Le ◽  
Nguyen Le Hoai Phuong
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Density Functional ◽  
Spin Moment ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Spin Degeneracy ◽  
Silicene Nanoribbons ◽  
Formation Energies

AbstractUsing density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of ASiNRs:H. The calculated results show that Si atoms prefer to adsorb on the top site of ASiNRs:H and form the single- and/or di-adatom defects depending on the numbers. Si absorption defect(s) change electronic and magnetic properties of ASiNRs:H. Depending on the adsorption site the band gap of ASiNRs:H can be larger or smaller. The largest band gap of 1 Si atom adsorption is 0.64 eV at site 3, the adsorption of 2 Si atoms has the largest band gap of 0.44 eV at site 1-D, while the adsorption at sites5 and 1-E turn into metallic. The formation energies of Si adsorption show that adatom defects in ASiNRs:H are more preferable than pure ASiNRs:H with silicon atom(s). 1 Si adsorption prefers to be added on the top site of a Si atom and form a single-adatom defect, while Si di-adatom defect has lower formation energy than the single-adatom and the most energetically favorable adsorption is at site 1-F. Si adsorption atoms break spin-degeneracy of ASiNRs:H lead to di-adatom defect at site 1-G has the highest spin moment. Our results suggest new ways to engineer the band gap and magnetic properties silicene materials.

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