scholarly journals Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds

2011 ◽  
Vol 1298 ◽  
Author(s):  
Eugene Heifets ◽  
Denis Gryaznov
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Structure ◽  
Magnetic Moment ◽  
Electron Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hubbard Parameter ◽  
Reasonable Choice

ABSTRACTWe have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structure in these materials. Both materials have the AFM tetragonal <001> structure at reasonable choice of parameters U and J.

scholarly journals Stability and magnetic properties of isomorphous substituted Si7-xMnx+

2018 ◽  
Vol 56 (1) ◽  
pp. 64
Author(s):  
Nguyen Thanh Tung ◽  
Nguyen Thi Mai ◽  
Ngo Tuan Cuong
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Basis Set ◽  
Pentagonal Bipyramid ◽  
Functional Theory ◽  
Electronic Configurations ◽  
Method Of Density Functional ◽  
Optimized Geometries

The optimized geometries, stability, and magnetic properties of cationic clusters Si7+, Si6Mn+, and Si5Mn2+ have been determined by the method of density functional theory using the B3P86/6-311+G(d) functional/basis set. Their electronic configurations have been analyzed to understand the influence of substituting Si atoms by Mn atoms on the structural and magnetic aspects of Si7+. It is shown that the manganese dopant does not alter the structure of the silicon host but significantly changes its stability and magnetism. In particular, while the magnetic moment of Si7+ is 1 mB, Si5Mn2+ exhibits a strong magnetic moment of 9 mB and that of Si6Mn+ takes a relatively high value of 4 mB. Among studied clusters, the pentagonal bipyramid Si5Mn2+ is assigned as the most stable one.

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).

Width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons

2017 ◽  
Vol 31 (03) ◽  
pp. 1750017 ◽  
Author(s):  
Yan-Ni Wen ◽  
Peng-Fei Gao ◽  
Xi Chen ◽  
Ming-Gang Xia ◽  
Yang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Structural Stability ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Electronic States ◽  
Two Dimensional ◽  
Functional Theory ◽  
Proportional Relationship

First-principles study based on density functional theory has been employed to investigate width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons (ZZ-MoS2 NRs). The width N = 4–6 (the numbers of zigzag Mo–S chains along the ribbon length) are considered. The results show that all studied ZZ-MoS2 NRs are less stable than two-dimensional MoS2 monolayer, exhibiting that a broader width ribbon behaves better structural stability and an inversely proportional relationship between the structural stability (or the ribbon with) and boundary S–Mo interaction. Electronic states imply that all ZZ-MoS2 NRs exhibit magnetic properties, regardless of their widths. Total magnetic moment increases with the increasing width N, which is mainly ascribed to the decreasing S–Mo interaction of the two zigzag edges. In order to confirm this reason, a uniaxial tension strain is applied to ZZ-MoS2 NRs. It has been found that, with the increasing tension strain, the bond length of boundary S–Mo increases, at the same time, the magnetic moment increases also. Our results suggest the rational applications of ZZ-MoS2 NRs in nanoelectronics and spintronics.

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.

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