First-principles calculations of GaN:Gd nanowires: Carbon-dopants-induced room-temperature ferromagnetism

The magnetic properties of the C doped and C-Fe codoped TiO2films fabricated by sol-gel and spin coating have been investigated combining experiments and first-principles calculations. All the samples exhibit the anatase crystal phase and the room temperature ferromagnetism. The values of the saturation magnetizations are in the order of Fe-C codoped TiO2> Fe-C codoped TiO2(annealed in O2) > C doped TiO2> C doped TiO2(annealed in O2). The calculated net moment values are in the order of Fe-C codoped TiO2> C doped TiO2with oxygen vacancies existing, in accord with the experimental results. The hybridization of Fe 3d, C 2p,and O 2p(nearest to the Fe defect) led to the spin split of Fe 3d, C 2p,and O 2pwhich contributed to the ferromagnetism.

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Room-temperature ferromagnetism in Ni(ii)-chromia based core–shell nanoparticles: experiment and first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08597d ◽

2018 ◽

Vol 20 (15) ◽

pp. 10396-10406 ◽

Cited By ~ 2

Author(s):

M. D. Hossain ◽

R. A. Mayanovic ◽

S. Dey ◽

R. Sakidja ◽

M. Benamara

Keyword(s):

First Principles ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

Core Shell ◽

First Principles Calculations ◽

Shell Nanoparticles ◽

Core Shell Nanoparticles

We have synthesized bimagnetic core–shell nanoparticles containing a first-of-its-kind Ni(ii)-chromia nanophase shell and a well-defined, epitaxial core–shell interface.

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Room Temperature Gas Sensing Mechanism of SnO2 towards Chloroform: Comparing First Principles Calculations with Sensing Experiments

Applied Surface Science ◽

10.1016/j.apsusc.2021.149603 ◽

2021 ◽

pp. 149603

Author(s):

Ahmed A Abokifa ◽

Kelsey Haddad ◽

Baranidharan Raman ◽

John Fortner ◽

Pratim Biswas

Keyword(s):

First Principles ◽

Room Temperature ◽

Gas Sensing ◽

First Principles Calculations ◽

Sensing Mechanism

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Room-temperature Ferromagnetism in Two-dimensional Transition Metal Borides: A First-principles Investigation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00052g ◽

2021 ◽

Author(s):

Fang Wu ◽

Min Dou ◽

Huan Li ◽

Yunfei Liu ◽

Qingnian Yao ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

Ferromagnetic Materials ◽

Information Storage ◽

Two Dimensional ◽

Storage Media ◽

Metal Borides ◽

Generation Information

It is important to predict new two-dimensional (2D) ferromagnetic materials for next-generation information storage media. However, discovered 2D ferromagnetic materials are still rare. Here, we explored that 2D transition metal...

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Possible room temperature ferromagnetism in Ca-doped AlP: First-principles study

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2013.04.052 ◽

2013 ◽

Vol 342 ◽

pp. 35-37 ◽

Cited By ~ 13

Author(s):

Yong Zhang

Keyword(s):

First Principles ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

First Principles Study

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First-Principles Calculations of Room-Temperature Antiferromagnetism in Crystalline Transition-Metal Borate Nanosheets: Implications for Spintronics Applications

ACS Applied Nano Materials ◽

10.1021/acsanm.1c02300 ◽

2021 ◽

Author(s):

Daoxiong Wu ◽

Zhiwen Zhuo ◽

Haifeng Lv ◽

Kai Zhang ◽

Yangqi Ji ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Room Temperature ◽

First Principles Calculations ◽

Metal Borate

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A room-temperature ferroelectric semimetal

Science Advances ◽

10.1126/sciadv.aax5080 ◽

2019 ◽

Vol 5 (7) ◽

pp. eaax5080 ◽

Cited By ~ 21

Author(s):

Pankaj Sharma ◽

Fei-Xiang Xiang ◽

Ding-Fu Shao ◽

Dawei Zhang ◽

Evgeny Y. Tsymbal ◽

...

Keyword(s):

First Principles ◽

Electrical Transport ◽

Room Temperature ◽

Electric Polarization ◽

First Principles Calculations ◽

New Class ◽

Weyl Semimetal ◽

Ferroelectric Domain Structure ◽

Ferroelectric Domains ◽

Crystalline Metal

Coexistence of reversible polar distortions and metallicity leading to a ferroelectric metal, first suggested by Anderson and Blount in 1965, has so far remained elusive. Electrically switchable intrinsic electric polarization, together with the direct observation of ferroelectric domains, has not yet been realized in a bulk crystalline metal, although incomplete screening by mobile conduction charges should, in principle, be possible. Here, we provide evidence that native metallicity and ferroelectricity coexist in bulk crystalline van der Waals WTe2by means of electrical transport, nanoscale piezoresponse measurements, and first-principles calculations. We show that, despite being a Weyl semimetal, WTe2has switchable spontaneous polarization and a natural ferroelectric domain structure at room temperature. This new class of materials has tantalizing potential for functional nanoelectronics applications.

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Ferromagnetism properties of Er-doped ZnO: a GGA + U study

RSC Advances ◽

10.1039/c6ra17921e ◽

2016 ◽

Vol 6 (109) ◽

pp. 107865-107870 ◽

Cited By ~ 3

Author(s):

Sanjun Wang ◽

Xiaobo Shi ◽

Jinming Li

Keyword(s):

Magnetic Moment ◽

First Principles ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

First Principles Calculation ◽

Doped Zno ◽

Er Doped ◽

Zn Vacancy

Our first-principles calculation finds that only the Zn vacancy can induce a 1.0 μB magnetic moment in Er-doped ZnO, which comes from the unpaired 2p electrons at the ligand O atom and results in the room-temperature ferromagnetism property of ZnO.

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