Density Functional Theory calculations on the magnetic properties of the model tyrosine radical-histidine complex mimicking tyrosyl radical YD · in photosystem II

2007 ◽  
Vol 33 (8) ◽  
pp. 863-883 ◽  
Author(s):  
Marcin Brynda ◽  
R. David Britt
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Photosystem Ii ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Tyrosyl Radical ◽  
Functional Theory ◽  
Tyrosine Radical

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.

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.

The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

2021 ◽  
Vol 23 (1) ◽  
pp. 506-513
Author(s):  
Fei Liu ◽  
Yujie Liao ◽  
Yanbing Wu ◽  
Zongyu Huang ◽  
Huating Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Atoms ◽  
Transition Metal Atoms

We performed density functional theory calculations to investigate the electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition-metal (TM) atoms, including V, Cr, Mn, Fe, Co, and Ni atoms.

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