The crystal and electronic structures, dynamical stabilities and thermal properties, elastic constants and mechanical stabilities, Born effective charges and dielectric constants of a novel tetragonal ZrO2 phase: First-principles calculations

This paper reports a study on the structure and elastic properties of cubic α-Ni4N by performing first principles calculations within Generalized gradient approximation (GGA). The calculated lattice constant and elastic constants are in good agreement with the available experimental or theoretical value. The thermal properties including the bulk modulus, thermal expansion, Grüneisen parameter and Debye temperature have also been calculated within the quasi-harmonic Debye method.

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Electronic structures and ferromagnetism of 3C-SiC doped with (Fe, Co) double-impurities by first-principles calculations

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.105779 ◽

2021 ◽

Vol 129 ◽

pp. 105779

Author(s):

Long Lin ◽

Yujin Chen ◽

Hualong Tao ◽

Linwei Yao ◽

Jingtao Huang ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

First Principles Calculations

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First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113304 ◽

2021 ◽

pp. 113304

Author(s):

M. Tang ◽

Z.C. Rong ◽

F.X. Li ◽

J.H. Yi ◽

J. Eckert ◽

...

Keyword(s):

Thermal Properties ◽

First Principles ◽

Pressure Effect ◽

Mechanical And Thermal Properties ◽

First Principles Calculations

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05531j ◽

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.

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Measurement of elastic constants of monoclinic nickel-titanium and validation of first principles calculations

Applied Physics Letters ◽

10.1063/1.4808040 ◽

2013 ◽

Vol 102 (21) ◽

pp. 211908 ◽

Cited By ~ 17

Author(s):

A. P. Stebner ◽

D. W. Brown ◽

L. C. Brinson

Keyword(s):

Elastic Constants ◽

First Principles ◽

Nickel Titanium ◽

First Principles Calculations

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Elastic constants and thermodynamic properties of Mg 2 Si x Sn 1− x from first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/18/5/041 ◽

2009 ◽

Vol 18 (5) ◽

pp. 1979-1984 ◽

Cited By ~ 10

Author(s):

Liu Na-Na ◽

Song Ren-Bo ◽

Du Da-Wei

Keyword(s):

Thermodynamic Properties ◽

Elastic Constants ◽

First Principles ◽

First Principles Calculations

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

Materials Science Forum ◽

10.4028/www.scientific.net/msf.475-479.3111 ◽

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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First-Principles Calculations of Titanium Dopants in Alumina

Materials Science Forum ◽

10.4028/www.scientific.net/msf.475-479.3095 ◽

2005 ◽

Vol 475-479 ◽

pp. 3095-3098

Author(s):

Katsuyuki Matsunaga ◽

Teruyasu Mizoguchi ◽

Atsutomo Nakamura ◽

Takahisa Yamamoto ◽

Yuichi Ikuhara

Keyword(s):

Band Gap ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

Pseudopotential Calculations ◽

Formation Energies

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.

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