First-principles calculations of structural and electronics properties of YInN alloy

We study the structural and electronic properties of YxIn1-xN in the concentrations x = 0, ¼, ½, ¾, and 1 in the B1, B2, B3 and B4 structures using density functional theory (DFT). The calculations show that for Y0.75In0.25N, the B1 structure is the most favorable energetically. It was determined that between in the supercell, the most energetically stable structure is the B3 phase. Additionally, between concentrations x of Yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement were recently reported by other authors. Finally, between 0.12 , the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure show that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV.

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Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06684b ◽

2021 ◽

Author(s):

Enesio Marinho Jr ◽

Pedro Alves da Silva Autreto

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Large Family ◽

First Principles Calculations ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Potential Applications

Graphene-based materials (GBMs) are a large family of materials that have attracted great interest due to potential applications. In this work, we applied first-principles calculations based on density functional theory...

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First-Principles Calculations of the Structure and Magnetic Phases of FeAs2 Compound under Pressure

SPIN ◽

10.1142/s2010324718500169 ◽

2018 ◽

Vol 08 (04) ◽

pp. 1850016 ◽

Cited By ~ 1

Author(s):

O. Sebaa ◽

Y. Zaoui ◽

K. O. Obodo ◽

H. Bendaoud ◽

L. Beldi ◽

...

Keyword(s):

Phase Transition ◽

First Principles ◽

Density Functional ◽

Stable Phase ◽

Spin Orbit Coupling ◽

First Principles Calculations ◽

Generalized Gradient ◽

Electronic Density ◽

Functional Theory ◽

Spin Ordering

Understanding of different magnetic configurations for the FeAs2 iron pnictide compound is carried out using first-principles studies based on spin density functional theory (DFT) within the generalized gradient approximation (GGA), including the spin–orbit coupling (SOC). The calculated stable phase is in the marcasite (Pnnm) with nonmagnetic spin-ordering. We find that the FeAs2 compound in the nonmagnetic (NM) marcasite phase undergoes pressure-induced phase transition to the antiferromagnetic (AFM1) marcasite phase at 12[Formula: see text]GPa, then to the AFM CuAl2 ([Formula: see text]4/mcm) phase at 63[Formula: see text]GPa. The phase transition is also accompanied by semiconducting (marcasite phase) to metallic (CuAl2 phase) transition. The calculated electronic density of states profile shows the hybridization of the Fe-3[Formula: see text] and As-4[Formula: see text] orbitals plays an important role in determining the electronic and magnetic characters of this compound. The associated phase transition results in increased Fe-3d orbitals around the Fermi energy level.

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First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

International Journal of Modern Physics C ◽

10.1142/s0129183116500352 ◽

2016 ◽

Vol 27 (03) ◽

pp. 1650035 ◽

Cited By ~ 4

Author(s):

Rezek Mohammad ◽

Şenay Katırcıoğlu

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Band Gaps ◽

First Principles Calculations ◽

Functional Theory ◽

Quantum Size ◽

Zinc Blende ◽

Structural And Electronic Properties

Structural stability and electronic properties of GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) nanowires (NWs) in zinc-blende (ZB) ([Formula: see text] diameter [Formula: see text][Formula: see text]Å) and wurtzite (WZ) ([Formula: see text][Formula: see text]Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs ([Formula: see text]) and GaP ([Formula: see text]) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs[Formula: see text]P[Formula: see text] alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with [Formula: see text] diameter [Formula: see text][Formula: see text]Å and [Formula: see text][Formula: see text]Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs[Formula: see text]P[Formula: see text] NWs proportional to the x values around 0.25, 0.50 and 0.75.

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First-Principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO3

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.485.19 ◽

2011 ◽

Vol 485 ◽

pp. 19-22

Author(s):

Yoshiki Iwazaki ◽

Tatsuo Sakashita ◽

Toshimasa Suzuki ◽

Youichi Mizuno ◽

Shinji Tsuneyuki

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

First Principles ◽

Tetragonal Phase ◽

Density Functional ◽

Oxygen Vacancies ◽

Structural Changes ◽

Cubic Phase ◽

First Principles Calculations ◽

Functional Theory

Structural changes induced by oxygen vacancies in tetragonal phase BaTiO3are studied with first principles calculations within density functional theory. In our calculations, the incorporation of oxygen vacancies greatly decreases c/a ratio of the tetragonal phase BaTiO3, and a phase transition from tetragonal to cubic phase occurs when the incorporation of the oxygen vacancies reaches about 4%. Our results also shows that the generation of the oxygen vacancies slightly increases the volume of BaTiO3, and the increases are typically less than 0.5% even in heavily reduced conditions.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

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.

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Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05983f ◽

2015 ◽

Vol 17 (45) ◽

pp. 30598-30605 ◽

Cited By ~ 3

Author(s):

Ming-Kai Hsiao ◽

Chia-Hao Su ◽

Ching-Yang Liu ◽

Hui-Lung Chen

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Computational Investigation ◽

Functional Theory ◽

Nh3 Adsorption ◽

Tungsten Metal

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

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Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1015.377 ◽

2014 ◽

Vol 1015 ◽

pp. 377-380

Author(s):

Tao Chen ◽

Ying Chen ◽

Yin Zhou ◽

Hong Chen

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Density Functional ◽

Magnetic Moments ◽

Surface States ◽

First Principles Calculations ◽

Half Metallicity ◽

Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

MRS Proceedings ◽

10.1557/proc-1200-g04-04 ◽

2009 ◽

Vol 1200 ◽

Cited By ~ 1

Author(s):

Markus E. Gruner

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

Lennard Jones ◽

Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

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Predicted polymorph manipulation in an exotic double perovskite oxide

Journal of Materials Chemistry C ◽

10.1039/c9tc03367j ◽

2019 ◽

Vol 7 (39) ◽

pp. 12306-12311 ◽

Cited By ~ 4

Author(s):

He-Ping Su ◽

Shu-Fang Li ◽

Yifeng Han ◽

Mei-Xia Wu ◽

Churen Gui ◽

...

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Double Perovskite ◽

Density Functional Theory Calculations ◽

Perovskite Oxide ◽

Functional Theory ◽

First Time ◽

Perovskite Type

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

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