Single-Side Functionalized Graphene as Promising Cathode Catalysts in Nonaqueous Lithium-Oxygen Batteries

Nanoscale ◽  
2021 ◽  
Author(s):  
Huilong Dong ◽  
Cai Ning ◽  
Gang Yang ◽  
Hongmei Ji ◽  
Youyong Li
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Cathode Catalysts ◽  
Single Side ◽  
Lithium Oxygen Batteries

High-performance cathode catalysts are always desirable for nonaqueous lithium-oxygen (Li-O2) batteries. Using density functional theory calculations, the structural, electronic and magnetic properties of SSX-Gr with different C/X ratios are systematically...

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.

Magnetic Properties of YBa2Cu3O6 Studied by Density Functional Theory Calculations

2019 ◽  
Vol 966 ◽  
pp. 257-262 ◽  
Author(s):  
Irwan Ramli ◽  
S.S Mohd-Tajudin ◽  
Muhammad Redo Ramadhan ◽  
Dita Puspita Sari ◽  
Shukri Sulaiman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Strong Dependence ◽  
Density Functional Theory Calculations ◽  
Internal Field ◽  
Experimental Result ◽  
Functional Theory ◽  
Calculation Technique ◽  
U Value

We present the results of investigations on the muon sitesin YBa2Cu3O6(YBCO6) by using the density functional theory (DFT) calculation technique in order to achieve a deeper understanding of its magnetic properties. We included the Hubbard parameter, U, among electrons in our DFT calculations in order to simulate realistic electronic and magnetic state in YBCO6. We found that the U value does not affect the muon sites in YBCO6but the related internal field has strong dependence on U value. In this study, we tried to optimize the value of Ucomparing with the experimental result.

An atomically thin layer of Ru/MoS2heterostructure: structural, electronic, and magnetic properties

2016 ◽  
Vol 18 (47) ◽  
pp. 32528-32533 ◽  
Author(s):  
Chenghuan Jiang ◽  
Rongqing Zhou ◽  
Zhaohui Peng ◽  
Jinfu Zhu ◽  
Qian Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Thin Layer ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ferromagnetic State ◽  
Electrical Field ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

A stable 2D Ru/MoS2layer with magnetic anisotropy and an electrical field tuned ferromagnetic state is proposed based on density functional theory calculations.

High-performance III–VI monolayer transistors for flexible devices

2020 ◽  
Vol 22 (13) ◽  
pp. 7039-7047 ◽  
Author(s):  
Jianhui Chen ◽  
Shuchang Cai ◽  
Rui Xiong ◽  
Baisheng Sa ◽  
Cuilian Wen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Quantum Transport ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Device Performance ◽  
Functional Theory ◽  
Group Iii ◽  
Flexible Devices

The mechanical properties of group III–VI monolayers and sub-10 nm scale device performance of corresponding MOSFETs have been investigated by using density functional theory calculations as well as ab initio quantum transport simulations.

scholarly journals Theoretical and experimental investigation on structural, electronic and magnetic properties of layered Mn5O8

2016 ◽  
Vol 18 (40) ◽  
pp. 27885-27896 ◽  
Author(s):  
M. R. Ashwin Kishore ◽  
H. Okamoto ◽  
Lokanath Patra ◽  
R. Vidya ◽  
Anja O. Sjåstad ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Experimental Investigation ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

Using density functional theory calculations and NPD measurements, we have identified that Mn5O8is a strongly correlated mixed valent antiferromagnetic metal.

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