scholarly journals Structural, Electronic and Magnetic Properties of Geometrically Frustrated Spinel CdCr2O4 from First-principles Based on Density Functional Theory

2016 ◽  
Vol 5 (4) ◽  
Author(s):  
Bolandhemat N
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Geometrically Frustrated

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).

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.

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.

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>

scholarly journals Covalent nitrophenyl diazonium functionalized silicene for spintronics: a first-principles study

2015 ◽  
Vol 17 (27) ◽  
pp. 17957-17961 ◽  
Author(s):  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principles Study

We predict some novel electronic and magnetic properties of a functionalized silicene sheet by nitrophenyl diazonium (NPD) using first-principles calculations in the framework of density functional theory with dispersion corrections.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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