scholarly journals Electronic and Magnetic Properties of Rare-Earth Metals Doped ZnO Monolayer

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Changlong Tan ◽  
Dianshuang Xu ◽  
Kun Zhang ◽  
Xiaohua Tian ◽  
Wei Cai
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Spin Polarization ◽  
Rare Earth Metals ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Efficient Route ◽  
Doped Zno ◽  
Dy Doping

The structural, electronic, and magnetic properties of rare-earth metals doped ZnO monolayer have been investigated using the first-principles calculations. The induced spin polarization is confirmed for Ce, Eu, Gd, and Dy dopings while the induced spin polarization is negligible for Y doping. The localizedfstates of rare-earth atoms respond to the introduction of a magnetic moment. ZnO monolayer undergoes transition from semiconductor to metal in the presence of Y, Ce, Gd, and Dy doping. More interestingly, Eu doped ZnO monolayer exhibits half-metallic behavior. Our result demonstrates that the RE-doping is an efficient route to modify the magnetic and electronic properties in ZnO monolayer.

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

Structural, electronic, and magnetic properties of CrMnX (X = Ge, Se, Si, and Sn) compounds

2020 ◽  
Vol 98 (3) ◽  
pp. 291-296 ◽  
Author(s):  
Shabbir Ahmed ◽  
M. Shakil ◽  
Muhammad Zafar ◽  
M.A. Choudhary ◽  
T. Iqbal
Keyword(s):  
Magnetic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Magnetic Moments ◽  
Compositional Variation ◽  
Band Structure Calculation ◽  
Full Potential ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

We have studied the structural, electronic, and magnetic properties of CrMnX (X = Ge, Se, Si, and Sn) compounds. The first principles band structure calculation within the framework of density functional theory was used to explore these properties. The full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k software package has been used. We investigated the effect of compositional variation on lattice constants, bulk modulus, electronic, and magnetic properties. CrMnSi has the largest while CrMnSe has the smallest bulk modulus among the studied compounds. Our calculated electronic and magnetic properties for CrMnX (X = Ge, Se, Si, and Sn) compounds show that CrMnGe, CrMnSe, and CrMnSi are half-metallic materials with integer magnetic moments while CrMnSn has metallic behavior. These compounds are fascinating for spintronic devices due to their half-metallic properties.

scholarly journals DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

2021 ◽  
Vol 24 (4) ◽  
pp. 43704
Author(s):  
S. Amrani ◽  
M. Berber ◽  
M. Mebrek
Keyword(s):  
Experimental Data ◽  
Magnetic Properties ◽  
Fermi Level ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
Ionic Character ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Substitutional Doping

With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict structural, electronic, and magnetic properties of In1-xTixSb with concentration x=0, 0.125, 0.25, 0.50, 0.75, 0.875, and 1. Our lattice parameters are found in favorable agreement with the available theoretical and experimental data. The calculation shows that all structures are energetically stable. The substitutional doping transforms the ionic character of the InSb compound in half-metallic ferromagnetic comportment for concentration x = 0, 0.125, 0.25, and 0.50, with a spin polarization of 100% at the Fermi level, and metallic nature for In0.25Ti0.75Sb and In0.125Ti0.875Sb. The total magnetic moments are also estimated at about 1 mu;B. In0.875Ti0.125Sb, In0.75Ti0.25Sb, and In0.50Ti0.50Sb have half-metallic ferromagnets comportment and they can be upcoming applicants for spintronics applications.

Electronic and magnetic properties of ternary stannides RERhSn (RE=light rare-earth metals)

2008 ◽  
Vol 320 (3-4) ◽  
pp. L18-L20 ◽  
Author(s):  
Kazimierz Łątka ◽  
Roman Kmieć ◽  
Andrzej W. Pacyna ◽  
Rainer Pöttgen
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Rare Earth Metals ◽  
Light Rare Earth ◽  
Electronic And Magnetic Properties

scholarly journals The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

2016 ◽  
Vol 34 (4) ◽  
pp. 905-915 ◽  
Author(s):  
M. Rahmoune ◽  
A. Chahed ◽  
A. Amar ◽  
H. Rozale ◽  
A. Lakdja ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Band Gaps ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Energy Bands ◽  
Half Metallicity ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

2021 ◽  
Vol 93 (4) ◽  
pp. 40401
Author(s):  
Abdellah Sellam ◽  
El Kebir Hlil ◽  
Rodolphe Heyd ◽  
Abdelaziz Koumina
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
Magnetic Moments ◽  
Structure Optimization ◽  
Crystallographic Structure ◽  
Ni Doping ◽  
Potential Approximation ◽  
Metallic Behavior ◽  
Electronic And Magnetic Properties ◽  
Forms Of Carbon

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

scholarly journals Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44633-44640
Author(s):  
D. P. Rai ◽  
Lalrinkima ◽  
Lalhriatzuala ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
Heusler Alloy ◽  
Computational Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Full Heusler ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained using the first-principles computational method.

Two-dimensional FeTe2 and predicted Janus FeXS (X: Te and Se) monolayers with intrinsic half-metallic character: Tunable electronic and magnetic properties via strain and electric field

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
M. Faraji ◽  
Siavash Karbasizadeh ◽  
Abdolhosseini Sarsari Sarsari ◽  
Hamad R. Jappor ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electric Field ◽  
Dynamical Stability ◽  
Two Dimensional ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metallic Character

Driven by the fabrication of bulk and monolayer FeTe2 ACS Nano 2020, 14, 9, 11473-11481], we explore the lattice, dynamical stability, electronic and magnetic properties of FeTeS and FeSeS Janus...

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