First-principles study on ferromagnetism in 4H-SiC codoped with Al and Mn

2018 ◽  
Vol 42 (12) ◽  
pp. 9393-9397 ◽  
Author(s):  
Long Lin ◽  
Linghao Zhu ◽  
Ruiqi Zhao ◽  
Hualong Tao ◽  
Jingtao Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The electronic structures and magnetic properties in 4H-SiC codoped with Al and Mn have been investigated systematically based on density functional theory.

Graphene sheet with periodic vacancy: A first principles study

2021 ◽  
Author(s):  
Deepti Maikhuri ◽  
Jaiparkash Jaiparkash ◽  
Haider Abbas
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Graphene Sheet ◽  
First Principles ◽  
Density Functional ◽  
Computational Analysis ◽  
Functional Theory ◽  
First Principles Study

Abstract We present a comprehensive first-principles study of the electronic structure of graphene sheet with periodic vacancy. We report the structural, electronic, and magnetic properties of the graphene sheet with periodic vacancy that possess 48 C & 28 H atoms. Computational analysis based on density functional theory predicts that the periodic vacancy can modulate the properties of graphene sheet. Results show that periodic vacancies lead to the manipulation of band gap & could be utilized to tailor the electronic properties of the sheet. Also, it is found that, the graphene sheet with periodic vacancy is non-magnetic in nature.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

2017 ◽  
Vol 19 (42) ◽  
pp. 28928-28935 ◽  
Author(s):  
Ya Yang ◽  
Jihua Zhang ◽  
Shunbo Hu ◽  
Yabei Wu ◽  
Jincang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Cation Vacancies ◽  
First Principles Study

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies.

ELECTRONIC STRUCTURES AND MAGNETISM IN Cu-DOPED ZnO MONOLAYER

2013 ◽  
Vol 27 (28) ◽  
pp. 1350204 ◽  
Author(s):  
YUTING PENG ◽  
SHUYI WEI ◽  
CONGXIN XIA ◽  
YU JIA
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Formation Energy ◽  
Experimental Conditions ◽  
Functional Theory ◽  
Half Metallic ◽  
Doped Zno

In this paper, the electronic structures and magnetic properties of the Cu -doped ZnO monolayer are investigated by means of first-principles methods based on density functional theory. Numerical results show that the Cu dopant can induce the half-metallic ferromagnets in the ZnO monolayer due to the strong p–d coupling. In addition, the semiconductor band gap is also decreased when Zn atom is substituted by Cu atom in the ZnO monolayer. Moreover, the formation energy calculations also indicate that it is energy favorable and relatively easier to incorporate Cu atom into the ZnO monolayer under Zn -rich experimental conditions.

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.

First-principles study of the cubic CaHfO3 (001) surface

2016 ◽  
Vol 30 (24) ◽  
pp. 1650168 ◽  
Author(s):  
Kun Yang ◽  
Yanqing He ◽  
Li Yao ◽  
Yi Cheng ◽  
Guiqiu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Electronic Structures ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The geometric and electronic structures of the cubic CaHfO3 (001) surfaces have been studied using first-principles density functional theory (DFT) calculations. Two different terminations, CaO- and HfO2-terminated surfaces, were investigated. It has been found that Ca atom has the largest relaxation for both kinds of terminations, and the surface rumpling of the CaO termination is far more prominent than that of the HfO2-terminated surface. Both the bandgaps of the CaO- and HfO2-terminated surfaces were calculated to be smaller than that of the CaHfO3 bulk. It was also shown that the CaO-terminated surface has a lower energy than the HfO2-terminated surface.

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.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

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