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

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.

Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insights

2014 ◽  
Vol 16 (26) ◽  
pp. 13383-13389 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Baibiao Huang
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electronic And Magnetic Properties ◽  
Dirac Systems

The electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches.

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.

Magnetic properties of carbon doped CdS: A first-principles and Monte Carlo study

2008 ◽  
Vol 77 (12) ◽  
Author(s):  
Hui Pan ◽  
Yuan Ping Feng ◽  
Qin Yun Wu ◽  
Zhi Gao Huang ◽  
Jianyi Lin
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
First Principles ◽  
Monte Carlo Study ◽  
Carbon Doped

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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