scholarly journals First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10

2016 ◽  
Vol 3 (1) ◽  
pp. 89 ◽  
Author(s):  
Shalika Ram Bhandari ◽  
Ram Kumar Thapa ◽  
Madhav Prasad Ghimire
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Charge Transfer ◽  
Magnetic Moment ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dft Calculation ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

<p>Electronic and magnetic properties of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> had been studied by first-principles density functional theory (DFT). Based on the DFT calculation La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> is found to have a ferromagnetic (FM) ground state. The material undergo charge-transfer type insulator to Mott-Hubbard type insulator transition which happens due to strong correlation in La-4f and Cu-3d states. Our results show that the 3d electrons of Cu hybridize strongly with O-2p states near the Fermi level giving rise to the insulating state of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>. Our study suggests that the enhanced magnetic moment is a result of itinerant exchange rather than the exchange interaction involving individual ions of Cu atoms. The total magnetic moment calculated in the present studies is 2 μ<sub>B</sub> per unit cell for La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>.</p><p>Journal of Nepal Physical Society Vol.3(1) 2015: 89-96</p>

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.

Effect of strain on the electronic and magnetic properties of an Fe-doped WSe2 monolayer

RSC Advances ◽  
2016 ◽  
Vol 6 (74) ◽  
pp. 69758-69763 ◽  
Author(s):  
Xu Ma ◽  
Xu Zhao ◽  
Tianxing Wang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

We investigate the electronic and magnetic properties of an Fe-doped single-layer WSe2 sheet with strain from −10% to 10% using first-principles methods based on density functional theory.

Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Jonathan Guerrero-Sanchez ◽  
J. Castro-Medina ◽  
J. F. Rivas-Silva ◽  
Noboru Takeuchi ◽  
L. Morales de la Garza ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Interstitial Atom ◽  
Ferromagnetic Behavior ◽  
Functional Theory ◽  
Spin Polarized ◽  
A Chain

AbstractMn adsorption on the GaAs(111)–(1×1)B surface electronic and magnetic properties are investigated using first principles total energy calculations within the periodic spin polarized density functional theory. Results show that one Mn atom adsorption on top of the surface drives to an interstitial Mn atom. The interstitial atom is bonded to three first monolayer As atoms forming a chain-like structure. This stable structure has a ferromagnetic behavior with a Mn magnetic moment of ∼ 3.98 μ

scholarly journals Half-metallicity of the bulk and (001) surface of NbFeCrAl and NbFeVGe Heusler compounds: a first-principles prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (50) ◽  
pp. 31707-31713 ◽  
Author(s):  
Y. Li ◽  
G. D. Liu ◽  
X. T. Wang ◽  
E. K. Liu ◽  
X. K. Xi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

Using first-principles calculations based on density-functional theory, the structural, electronic and magnetic properties in the bulk and (001) surfaces of quaternary Heusler compounds NbFeCrAl and NbFeVGe are investigated.

Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 48779-48787 ◽  
Author(s):  
Xiangjian Wang ◽  
Gaoyang Gou ◽  
Dawei Wang ◽  
Haiyan Xiao ◽  
Yang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Metal Organic

Novel multiferroic Metal–Organic-Frameworks (MOFs) [AmH][M(HCOO)3] are investigated in structural, electronic and magnetic properties using density functional theory.

Actinide elements and germanium: a first-principles density functional theory investigation of the electronic and magnetic properties of ApGe (Ap = Ac–Lr) diatoms

RSC Advances ◽  
2014 ◽  
Vol 4 (103) ◽  
pp. 59331-59337 ◽  
Author(s):  
Run-Ning Zhao ◽  
Yanhong Yuan ◽  
Ju-Guang Han ◽  
Yuhua Duan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Relativistic Effects ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Actinide Elements

The geometry and electronic and magnetic properties of ApGe (Ap = Ac–Lr) diatoms have been studied using first-principles density functional theory, with relativistic effects being taken into account.

Electronic and magnetic properties of n-type and p-doped MoS2 monolayers

RSC Advances ◽  
2016 ◽  
Vol 6 (20) ◽  
pp. 16772-16778 ◽  
Author(s):  
Xu Zhao ◽  
Peng Chen ◽  
Congxin Xia ◽  
Tianxing Wang ◽  
Xianqi Dai
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Group V ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayers ◽  
P Type

The electronic and magnetic properties of n- and p-type impurities by means of group V and VII atoms substituting sulfur in a MoS2 monolayer were investigated using first-principles methods based on density functional theory.

The effect of d and f states of ytterbium on the electronic and magnetic properties of Al1−xYbxN: DFT+U study

2018 ◽  
Vol 32 (10) ◽  
pp. 1850119 ◽  
Author(s):  
S. Belhachi
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Adsorption Energy ◽  
Magnetic Moment ◽  
Density Functional ◽  
Formation Energy ◽  
Small Contribution ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Semiconductor Behavior

Using density functional theory combined LSDA+U method, the structural, electronic and magnetic behaviors of ytterbium implanted in wurtzite AlN were investigated. Low formation energy shows that Yb atom favors to substitute for Al site and to confirm this stability, the adsorption energy has been calculated. It is found that Al[Formula: see text]Yb[Formula: see text]N possesses a semiconductor behavior. The magnetic moment 0.9891 [Formula: see text] per molecule principally comes from Yb ion with small contribution from the Al and N atoms. We predict that Yb ions order ferromagnetically in AlN. The hybridization between the f orbital of the Yb atom and the p orbital of the N atom is also observed. We see that AlN:Yb will be among the good candidates for spintronic applications.

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