Spin Alignment Studies on the Muon-Site Determination in La2CuO4

2020 ◽  
Vol 860 ◽  
pp. 154-159
Author(s):  
Muhammad Redo Ramadhan ◽  
Irwan Ramli ◽  
Dita Puspita Sari ◽  
Budhy Kurniawan ◽  
Azwar Manaf ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Distribution ◽  
Density Functional ◽  
Dft Calculation ◽  
Minimum Energy ◽  
Point Dipole ◽  
Spin Alignment ◽  
Functional Theory ◽  
Muon Site ◽  
Insulating Gap

Here we report spin-alignment contributions to muon coordinate calculated utilizing density functional theory (DFT) calculation. We estimated four different antiferromagnetic (AF) spin alignments in La2CuO4. We observed small changes by adjusting spin configurations in DFT calculations. Cu-spin value of 0.61 µB is constant in all calculations. The insulating gap of 1.9 eV is unchanged in all configurations. Muon coordinate was defined as the most minimum energy in atomic potential distribution. By assuming that Cu-spin is a point dipole for each atom, internal fields for muon were calculated and compared to known experimental results.

scholarly journals A NOVEL FRACTAL GEOMETRY DOPING FOR GRAPHENE NANORIBBON AND THE OPTIMIZATION OF CRYSTAL: A DENSITY FUNCTIONAL THEORY (DFT) STUDY

2020 ◽  
Vol 17 (35) ◽  
pp. 1148-1158
Author(s):  
Mohammed L. JABBAR ◽  
Kadhum J. AL-SHEJAIRY
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Minimum Energy ◽  
Graphene Nanoribbon ◽  
Chemical Doping ◽  
Functional Theory ◽  
Lower Reactivity ◽  
The Density Functional Theory ◽  
Semiconductor Behavior

Chemical doping is a promising route to engineering and controlling the electronic properties of the zigzag graphene nanoribbon (ZGNR). By using the first-principles of the density functional theory (DFT) calculations at the B3LYP/ 6-31G, which implemented in the Gaussian 09 software, various properties, such as the geometrical structure, DOS, HOMO, LUMO infrared spectra, and energy gap of the ZGNR, were investigated with various sites and concentrations of the phosphorus (P). It was observed that the ZGNR could be converted from linear to fractal dimension by using phosphorus (P) impurities. Also, the fractal binary tree of the ZGNR and P-ZGNR structures is a highlight. The results demonstrated that the energy gap has different values, which located at this range from 0.51eV to 1.158 eV for pristine ZGNR and P-ZGNR structures. This range of energy gap is variable according to the use of GNRs in any apparatus. Then, the P-ZGNR has semiconductor behavior. Moreover, there are no imaginary wavenumbers on the evaluated vibrational spectrum confirms that the model corresponds to minimum energy. Then, these results make P-ZGNR can be utilized in various applications due to this structure became more stable and lower reactivity.

scholarly journals Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation

RSC Advances ◽  
2018 ◽  
Vol 8 (27) ◽  
pp. 15196-15201 ◽  
Author(s):  
Xiang-Yun Wang ◽  
Hui-Min Yan ◽  
Yan-Li Han ◽  
Zhu-Xia Zhang ◽  
Xiao-Yun Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Two Oxidants ◽  
Ferric Peroxo

Density functional theory calculations were performed in order to reveal the mysterious catalytic step of the biosynthesis of estrogens.

scholarly journals Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

2015 ◽  
Vol 3 (16) ◽  
pp. 3954-3959 ◽  
Author(s):  
Q. G. Jiang ◽  
J. F. Zhang ◽  
Z. M. Ao ◽  
Y. P. Wu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Minimum Energy ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Energy Barriers ◽  
Functional Theory ◽  
Diffusion Of Hydrogen

The minimum energy barriers for the diffusion of hydrogen atoms at the zigzag and armchair interfaces of SSNRs are respectively 1.54 and 1.47 eV.

WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION

2012 ◽  
Vol 19 (04) ◽  
pp. 1250040 ◽  
Author(s):  
CHUNSHAN HE ◽  
ZHIBING LI ◽  
WEILIANG WANG
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Work Function ◽  
Density Functional ◽  
Dft Calculation ◽  
Slab Model ◽  
Functional Theory ◽  
Work Functions

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.

Luminescence and density functional theory (DFT) calculation of undoped nitridosilicate phosphors for light-emitting diodes

2012 ◽  
Vol 22 (12) ◽  
pp. 5828 ◽  
Author(s):  
Chiao-Wen Yeh ◽  
Yun-Ping Liu ◽  
Zhi Ren Xiao ◽  
Yin-Kuo Wang ◽  
Shu-Fen Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Light Emitting Diodes ◽  
Functional Theory ◽  
Light Emitting

scholarly journals Electronic Properties of Ethylene Glycol and Styrene Glycol: DFT Calculation

2021 ◽  
Vol 9 (8) ◽  
pp. 3040-3045
Author(s):  
Mahnaz Fatima
Keyword(s):  
Density Functional Theory ◽  
Ethylene Glycol ◽  
Charge Density ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Density Of State ◽  
Functional Theory ◽  
Computational Program ◽  
State Charge

Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene glycol Which is based on density functional theory, implement in computational program SIESTA with use of general gradient approximation (GGA) of Perdew, Burke and Emzerhof (PBE) scheme for an account of exchange co-relation effect to obtain density of state , projected density of state and charge density. Keywords: Density functional theory, SIESTA, Density of state .Projected density of state ,charge density .

DFT Calculation for Oxidation Reaction of SiC(0001)

2019 ◽  
Vol 963 ◽  
pp. 208-212
Author(s):  
Tomoya Ono
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Dft Calculation ◽  
Density Functional Theory Calculation ◽  
Oxygen Molecule ◽  
Functional Theory ◽  
Theory Calculation

The reaction-limiting process for the oxidation of SiC(0001) was investigated by density functional theory calculation. I found that the oxygen molecule insertion to the interfacial SiC bonds is the limiting process and the barrier is 3.21 eV. It is also found that the CO detachment is not limiting process because the barrier becomes small when the interfacial C atom is surrounded by three O atoms.

Sign in / Sign up

Export Citation Format

Share Document