First-principles study on the electronic and magnetic properties of ThMnAsN and ThMnPN

2021 ◽  
Author(s):  
Hongli Gu ◽  
Yu Yao ◽  
Qingfang Li ◽  
X. G. Wan ◽  
Jian Zhou
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Ground State ◽  
Functional Theory ◽  
Text Type ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Synthesized Materials

The ZrCuSiAs materials have many interesting physical properties and have been extensively studied in recent decades. Recently, two Mn-based ZrCuSiAs-type pnictides, i.e. ThMnAsN and ThMnPN, have been synthesized in the experiment, which shows the anti-ferromagnetic properties. Motived by the experiment, we here perform a comprehensive investigation on their elastic, electronic, and magnetic properties by the density functional theory and Monte Carlo simulations. Our calculations show that ThMnAsN and ThMnPN are both antiferromagnetic semiconductors. The magnetic ground state of both materials is the [Formula: see text]-type anti-ferromagnetism and their bandgaps are about 0.47 eV and 0.61 eV for ThMnAsN and ThMnPN, respectively. The Monte Carlo simulated Néel temperatures of ThMnAsN and ThMnPN are 57 K and 55 K, respectively. These results are well consistent with the experimental results. Our work not only reveals the physical essence of the two newly synthesized materials but also could help to the understanding of the magnetic behaviors of other ZrCuSiAs-type compounds.

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.

Substitutional Lithium Doping on Germanene: A First-principles Study

2021 ◽  
Vol 7 (2) ◽  
pp. 33-41
Author(s):  
J. Basel ◽  
N. Pantha
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Semiconductor Industry ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Great Possibility ◽  
Silicon Based

The density functional theory (DFT) based first-principles calculations have been adopted for the study of structural, electronic and magnetic properties of pure and single Lithium (Li) atom doped germanene monolayer. Due to the higher intrinsic carrier mobilities and large spin orbit gap, germanene has great possibility of being integrated into the silicon based semiconductor industry. Different studies have been done to change the band gap value from its’ pristine zero band gap state. We have doped the single Li atom into the germanene system with the intention of tuning the band gap and other electronic and magnetic properties. Band structure calculations show pristine germanene is semi-metallic in nature whereas the Li doped system is fully metallic with the overlapping of the conduction and valance bands in the Fermi level. Under density of states (DOS) calculations, it is evident that both pristine and doped system are non-magnetic in nature with symmetric DOS plot.

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.

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Min Jia ◽  
Dapeng Yang ◽  
Chikowore Panashe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

scholarly journals Strain and different edge terminations modulated electronic and magnetic properties of armchair AlN/SiC nanoribbons: first-principles study

2018 ◽  
Vol 96 (1) ◽  
pp. 30-35
Author(s):  
Xiu-Juan Du ◽  
Zheng-Wei Zhang ◽  
Yu-Ling Song
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Metal System ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Half Metal ◽  
Magnetic Metal ◽  
Cl Atoms

Using first-principle calculations based on density functional theory, we investigate the strain and different edge terminations modulated electronic and magnetic properties of armchair AlN/SiC nanoribbons. The results show that the edge terminations Fe, Co, Cl can decrease or even eliminate the edge deformation of AlN/SiC nanoribbon. The magnetism of the nanoribbons is greatly adjusted by magnetic atoms Fe and Co, but not by Cl atoms. Apart from the nanoribbon with Cl terminations, the magnetism of the residual nanoribbons can be adjusted by increasing the compressed or stretched strain. The magnetic semiconductor nanoribbon with Co terminations becomes a magnetic half-metal system and then becomes a magnetic metal system, with the increase of the compressed strain. The magnetism of the nanoribbon with dangling bonds is attributed to the SiC edge and its nearest-neighbour C atoms, whereas the magnetism of the nanoribbon with Fe (or Co) terminations is mainly contributed by Fe (or Co) terminations.

Effect of strain on the electronic and magnetic properties of an Fe-doped WSe2 monolayer

RSC Advances ◽  
2016 ◽  
Vol 6 (74) ◽  
pp. 69758-69763 ◽  
Author(s):  
Xu Ma ◽  
Xu Zhao ◽  
Tianxing Wang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

We investigate the electronic and magnetic properties of an Fe-doped single-layer WSe2 sheet with strain from −10% to 10% using first-principles methods based on density functional theory.

Quantum-chemical study of nitrogen and magnesium co-doping in α-Cr2O3

2016 ◽  
Vol 30 (14) ◽  
pp. 1650219
Author(s):  
Soraya Jácome ◽  
Arvids Stashans
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Text Type ◽  
Co Doping ◽  
The Density Functional Theory

Study of corundum-type chromium oxide ([Formula: see text]-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity–impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The [Formula: see text]-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 Å. The results obtained are consistent with the available experimental data.

First Principles Study of the Structural and Magnetic Properties of Cr-Doped Ni1.75Co0.25Mn1.5In0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 138-141 ◽  
Author(s):  
Oksana Pavlukhina ◽  
Vasiliy D. Buchelnikov ◽  
Vladimir V. Sokolovskiy
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cr Content ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties

In this work, the structural and magnetic properties of Cr – doped Ni1.75Co0.25Mn1.5In0.5 Heusler alloys are investigated by using the density functional theory calculations. The chemical disorder is treated by the 16-atom supercell approach. Three compositions with substitution of 6.25 %, 12.5 %, and 18.75% Cr for Mn are taken into consideration. The formation energy, magnetic moments and lattice parameters depending on the Cr content are found. It is shown that compositions with 6.25% and 12.5% of Cr are energetically stable in austenite.

scholarly journals First-principles Study of Electronic and Magnetic Properties of Manganese Decorated Graphene

2016 ◽  
Vol 3 (1) ◽  
pp. 24 ◽  
Author(s):  
Bishnu Prasad Paudel ◽  
Nurapati Pantha ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Weak Binding ◽  
London Dispersion ◽  
The Stability ◽  
Quantum Espresso

<p>The functionalization of graphene by the addition of Manganese (Mn) atom to its surface has been investigated computationally by using density-functional theory (DFT) based first-principles method within DFT-D2 level of approximations. The calculations have been computed employing the Quantum ESPRESSO codes. The stability, geometrical structures, electronic and magnetic properties of pure and Mn adatom graphene systems have been studied. From the information of adsorption energies of Mn atom on the different sites of graphene, the top site is found to be the most favorable one for its adsorption. Present study finds that the London dispersion interaction plays a major role in the weak binding of Mn on graphene. The study of electronic and magnetic properties of Mn decorated graphene shows that the conduction and valence band are overlapped with finite density of states (DOS) at Fermi level. The dissimilar DOS for up and down spin calculations quantify magnetic moment as 5.48 μ<sub>B</sub> which is consistent with the previous study</p><p>Journal of Nepal Physical Society Vol.3(1) 2015: 24-34</p>

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