scholarly journals Effects of strain on electronic and magnetic properties of Co/WS2 nanolayer: A density functional and Monte Carlo study

2019 ◽  
Vol 100 (8) ◽  
Author(s):  
Hamideh Kahnouji ◽  
S. Javad Hashemifar ◽  
Nafiseh Rezaei ◽  
Mojtaba Alaei
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Monte Carlo Study ◽  
Electronic And Magnetic Properties

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.

Strain effects on electronic and magnetic properties of the monolayer α - RuCl 3: A first-principles and Monte Carlo study

2019 ◽  
Vol 125 (8) ◽  
pp. 083903 ◽  
Author(s):  
Erol Vatansever ◽  
Sevil Sarikurt ◽  
Fatih Ersan ◽  
Yelda Kadioglu ◽  
Olcay Üzengi Aktürk ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
First Principles ◽  
Monte Carlo Study ◽  
Strain Effects ◽  
Electronic And Magnetic Properties

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.

scholarly journals Electronic and magnetic properties of monolayer α-RuCl3: a first-principles and Monte Carlo study

2018 ◽  
Vol 20 (2) ◽  
pp. 997-1004 ◽  
Author(s):  
S. Sarikurt ◽  
Y. Kadioglu ◽  
F. Ersan ◽  
E. Vatansever ◽  
O. Üzengi Aktürk ◽  
...  
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Curie Temperature ◽  
Specific Heat ◽  
First Principles ◽  
Monte Carlo Study ◽  
Electronic And Magnetic Properties ◽  
Chemical Exfoliation

Recent experiments revealed that monolayer α-RuCl3 can be obtained by a chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. Thermal variations of magnetization and specific heat curves indicate that monolayer α-RuCl3 exhibits a phase transition between ordered and disordered phases at the Curie temperature of 14.21 K.

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

Bulk Magnetic Properties of the Fe0.5Mn0.1Al0.4Disordered Alloy: A Monte Carlo Study

2003 ◽  
Vol 148/149 (1-4) ◽  
pp. 285-293 ◽  
Author(s):  
J. Restrepo ◽  
Claudia González ◽  
G. A. Pérez Alcázar ◽  
O. Arnache ◽  
J.-M. Greneche
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
Monte Carlo Study
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