Chemical doping tunes the half-metallic properties of AlN nanoribbons

2014 ◽  
Vol 1704 ◽  
Author(s):  
Alejandro Lopez-Bezanilla
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Electronic States ◽  
The Other ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Spin Channel ◽  
Edge Termination ◽  
Spin Polarized

ABSTRACTSpin-polarized first-principles calculations have been conducted to study the electronic structures and magnetic properties of O and S functionalized zigzag aluminium nitride (AlN) nanoribbons. Chemical functionalization with O atoms at the edges strengthens the half-metallic properties of the AlN by adding new electronic states at the Fermi level for one spin-channel and widening the gap of the other. On the contrary, edge-termination with S atoms renders the AlN ribbon a semiconductor. Peierls instabilities towards the dimerization and trimerization of the doping atoms were observed.

Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga)

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57041-57047 ◽  
Author(s):  
Xiaotian Wang ◽  
Zhenxiang Cheng ◽  
Jianli Wang ◽  
Liying Wang ◽  
Zheyin Yu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Work First

In this work, first-principles calculations have been used to investigate the electronic structures, magnetic properties, and half-metallic nature of the newly designed quaternary Heusler compounds ZrVTiAl and ZrVTiGa.

scholarly journals Half-Metallic Ferromagnetism in Chalcopyrite (AlGaMn)P2Alloys

2015 ◽  
Vol 2015 ◽  
pp. 1-7
Author(s):  
Byung-Sub Kang ◽  
Kwang-Pyo Chae ◽  
Haeng-Ki Lee
Keyword(s):  
Magnetic Properties ◽  
Strong Interaction ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Spin Polarized ◽  
Mn Doped ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We studied the electronic and magnetic properties of (Al1−yMny)GaP2(Ga-rich) and Al(Ga1−yMny)P2(Al-rich) withy = 0.03125, 0.0625, 0.09375, and 0.125 by using the first-principles calculations. The ferromagnetic Mn-doped AlGaP2chalcopyrite is the most energetically favorable one. The spin polarized Al(GaMn)P2state (Al-rich system) is more stable than spin polarized (AlMn)GaP2state (Ga-rich) with the magnetic moment of 3.8 μB/Mn. The Mn-doped AlGaP2yields strong half-metallic ground states. The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3pcharacter, which mediates a strong interaction between the Mn-3dand P-3pstates.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

scholarly journals Doped semiconductors as half-metallic materials: Experiments and first-principles calculations ofCoTi1−xMxSb(M=Sc, V, Cr, Mn, Fe)

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
Benjamin Balke ◽  
Gerhard H. Fecher ◽  
Andrei Gloskovskii ◽  
Joachim Barth ◽  
Kristian Kroth ◽  
...  
Keyword(s):  
First Principles ◽  
Metallic Materials ◽  
First Principles Calculations ◽  
Doped Semiconductors ◽  
Half Metallic

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

2005 ◽  
Vol 475-479 ◽  
pp. 3111-3114
Author(s):  
Masataka Mizuno ◽  
Hideki Araki ◽  
Yasuharu Shirai
Keyword(s):  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Stoichiometric Composition ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Compositional Dependence ◽  
Wide Range ◽  
Formation Energies ◽  
Structure Calculations

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

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