scholarly journals First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds

2020 ◽  
Vol 10 (3) ◽  
pp. 782
Author(s):  
Liang Zhang ◽  
Shengjie Dong ◽  
Jiangtao Du ◽  
Yi-Lin Lu ◽  
Hui Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Parameter ◽  
Electron Configuration ◽  
Semiconducting Materials ◽  
Half Metallic ◽  
Impurity Atoms ◽  
Configuration Change ◽  
Half Metal ◽  
Charge Concentration

First-principles calculations were used to investigate several inverse Ti2CoSi-based compounds. Our results indicate that Ti2CoSi could transform from a spin-gapless semiconductor to a half metal if a quarter of the Co atoms are replaced by Ti. Ti2.25Co0.75Si would keep stable half-metallic properties in a large range of lattice parameter under the effect of hydrostatic strain, and would become a gapless half metal under the effect of tetragonal distortion. Furthermore, we substituted B, Al, Ga, P, As, and Sb for Si in the Ti2.25Co0.75Si compound. Our results demonstrate that Ti2.25Co0.75Si0.5B0.5, Ti2.25Co0.75Si0.5Al0.5, and Ti2.25Co0.75Si0.5Ga0.5 are half-metallic ferromagnetic materials, and Ti2.25Co0.75Si0.5P0.5, Ti2.25Co0.75Si0.5As0.5, and Ti2.25Co0.75Si0.5Sb0.5 are spin-gapless semiconducting materials. The introduced impurity atoms may adjust the valence electron configuration, change the charge concentration, and shift the location of the Fermi level.

SILICON-BASED HALF-METAL: METAL-ENCAPSULATED SILICON NANOTUBE

NANO ◽  
2007 ◽  
Vol 02 (02) ◽  
pp. 109-114 ◽  
Author(s):  
J. BAI ◽  
X. C. ZENG
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Electronic Band ◽  
Half Metallic ◽  
Half Metal ◽  
Silicon Nanostructure ◽  
Metal Metal ◽  
Silicon Based ◽  
Electronic Band Structures ◽  
Silicon Nanotube

We performed first-principles calculation to show that a host–guest silicon nanostructure can exhibit half-metallic properties, wherein the host is a single-walled hexagonal silicon nanotube while the guest is a hybrid atomic chain of Mn and Co (encapsulated in the host nanotube). The calculated electronic band structures indicate that the Fermi level intersects only in the spin-up band, whereas the spin-down band exhibits semiconducting characteristics.

Cation ordering induced semiconductor to half metal transition in La2NiCrO6

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50913-50918 ◽  
Author(s):  
Jing Wang ◽  
Xiangfeng Hao ◽  
Yuanhui Xu ◽  
Zhiping Li ◽  
Ningning Zu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Cation Ordering ◽  
Half Metallic ◽  
Half Metal

La2NiCrO6, previously proposed to be a candidate of half metallic antiferromagnetism, is revisited using the first-principles calculation.

scholarly journals Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 445 ◽  
Author(s):  
Zongbin Chen ◽  
Heju Xu ◽  
Yongchun Gao ◽  
Xiaotian Wang ◽  
Tie Yang
Keyword(s):  
Electronic Structures ◽  
Physical Nature ◽  
Lattice Parameter ◽  
Uniform Strain ◽  
Site Preference ◽  
Half Metallic ◽  
Half Metal ◽  
Equilibrium Lattice Parameter ◽  
Metal Properties ◽  
Full Heusler

A hypothetical full-Heusler alloy, Sc2VGe, was analyzed, and the comparison between the XA and L21 structures of this alloy was studied based on first-principles calculations. We found that the L21-type structure was more stable than the XA one. Further, the electronic structures of both types of structure were also investigated based on the calculated band structures. Results show that the physical nature of L21-type Sc2VGe is metallic; however, XA-type Sc2VGe is a half-metal (HM) with 100% spin polarization. When XA-type Sc2VGe is at its equilibrium lattice parameter, its total magnetic moment is 3 μ B , and its total magnetism is mainly attributed to the V atom. The effects of uniform strain and tetragonal lattice distortion on the electronic structures and half-metallic states of XA-type Sc2VGe were also studied. All the aforementioned results indicate that XA-type Sc2VGe would be an ideal candidate for spintronics studies, such as spin generation and injection.

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

Half-metallic ferromagnetic property of FeTiS2 based on first principles

2010 ◽  
Vol 405 (1) ◽  
pp. 277-280
Author(s):  
Yanrui Guo ◽  
Huiyu Yan ◽  
Guoying Gao ◽  
Qinggong Song
Keyword(s):  
First Principles ◽  
Ferromagnetic Property ◽  
Half Metallic

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

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