scholarly journals Elastic Properties and Electronic Properties of MxNy (M = Ti, Zr) from First Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1640 ◽  
Author(s):  
Yangqi Ji ◽  
Xiaoli Yuan
Keyword(s):  
Electronic Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Central Force ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Space Group ◽  
Group I

The elastic properties and electronic properties of MxNy (M = Ti, Zr) TiN, Ti2N, Zr3N4, ZrN with different structures have been investigated using density functional theory. Through the calculation of the elastic constants, it was found that all of these structures meet the mechanical stability except for ZrN with space group P63mc. Their mechanical properties are studied by a comparison of various parameters. The stiffness of TiN is larger than that of ZrN with space group Fm 3 ¯ m. Ti2N’s stiffness with space group I41/amdz is larger than Ti2N with space group P42/mnm. Zr3N4’s stiffness with space group Pnam is largest in three structures of Zr3N4. TiN, Ti2N and ZrN are non-central force, Zr3N4 is central force. TiN and ZrN with space group Fm 3 ¯ m are brittle, and TiN is brittler than ZrN with space group Fm 3 ¯ m. The two kinds of Ti2N are brittle and Ti2N with space group I41/amdz is larger. Three structures of Zr3N4 are tough and Zr3N4 with space group I 4 ¯ 3d is the toughest. Meanwhile, the electronic properties of TiN, Ti2N, Zr3N4 and ZrN were calculated, possible superconducting properties of the studied materials were predicted.

First-principles study on the electronic structure and elastic properties of Mo2NiB2 doped with V

2018 ◽  
Vol 32 (10) ◽  
pp. 1850065 ◽  
Author(s):  
Jinming Li ◽  
Xiaobo Li ◽  
Haiyun Gao ◽  
Dian Peng
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Formation Enthalpy ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Ternary Boride

The content of this study is to analyze the electronic structure and elastic properties that the different structures of Mo2NiB2 and doping with V of the tetragonal M3B2 (Mo2Ni[Formula: see text]V[Formula: see text]B2 and Mo[Formula: see text]Ni[Formula: see text]V[Formula: see text]B2) (x = 0.25, 0.5, 0.75 and y = 0.125, 0.25, 0.375) by first-principles calculations based on density functional theory (DFT) combined with the projection-plus-wave method. But the calculated formation energy shows that V atoms prefer to substitute the Mo and Ni atoms of the tetragonal Mo2NiB2. Moreover, with the increase of V content, the formation enthalpy of tetragonal Mo2NiB2 is reduced, and the formation enthalpy of Mo[Formula: see text]Ni[Formula: see text]V[Formula: see text]B2 is the least as −53.23 kJ/mol. The calculated elastic constant suffices the condition of mechanical stability, indicate that they are stable. The calculated elastic modulus illustrates that Mo2NiB2 having better mechanical properties when V elements are at Mo and Ni sites instead of Ni sites. The calculated and analyzed density of states of Mo[Formula: see text]Ni[Formula: see text]V[Formula: see text]B2 has the smallest the density of states at the Fermi level indicating that it has the more stable structure. For the theoretical analysis of the first-principles calculations, the addition of 15 atom% of the V and V doping modes of Mo and Ni are preferentially replaced by V atoms of Mo2NiB2 ternary boride has the best performance.

First-principles calculations of structural, mechanical and electronic properties of TiNi-X (X=C, Si, Ge, Sn, Pb) alloys

2019 ◽  
Vol 33 (16) ◽  
pp. 1950167
Author(s):  
Dan Hong ◽  
Wei Zeng ◽  
Zhao Xin ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Main Group ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Main Group Elements ◽  
Lattice Constants

We adopted the first-principles calculations within density functional theory (DFT) to investigate the structures, elastic, and electronic properties of ternary TiNi-X alloys with different four main-group elements by using the CASTEP code. The lattice constants and volumes increase gradually from C to Pb. The mechanical stability has been discussed by utilizing the criteria. All alloys are mechanically stable except TiNiPb. The values of Young’s modulus gradually decreased. Oppositely, the values of [Formula: see text]/[Formula: see text] and [Formula: see text] are increased, respectively. The ductility/brittleness of alloys is distinct. In addition, the width of pseudogap is gradually decreased, which is consistent with hardness, showing that the covanlency of TiNi-X alloys is decreased. Similarly, these properties of the remaining alloys are also discussed and results are stated in the paper.

THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY

2007 ◽  
Vol 21 (05) ◽  
pp. 249-259 ◽  
Author(s):  
K. BOUAMAMA ◽  
P. DJEMIA
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Virtual Crystal Approximation ◽  
Functional Theory ◽  
Density Functional Perturbation Theory

Structural and elastic properties as well as lattice dynamics of ternary MgS x Se 1-x alloy have been studied using first-principles calculations. These are done using density functional theory (DFT) and density functional perturbation theory (DFPT) within the local density approximation (LDA) and employing the virtual-crystal approximation (VCA). We found that the lattice parameter, the elastic constants and the phonon frequencies follow a quadratic law in x.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

scholarly journals ELASTIC PROPERTIES OF TRANSITION METAL DIOXIDES: XO2 (X = Ru, Rh, Os, andIr)

2008 ◽  
Vol 19 (08) ◽  
pp. 1269-1275 ◽  
Author(s):  
YANLING LI ◽  
ZHI ZENG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Shear Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Debye Temperatures ◽  
Metal Dioxides

The elastic properties of rutile transition metal dioxides XO2 ( X = Ru , Rh , Os , and Ir ) are investigated using first-principles calculations based on density functional theory. Elastic constants, bulk modulus, shear modulus, and Young's modulus as well as Possion ratio are given. OsO 2 and IrO 2 show strong incompressibility. The hardness estimated for these dioxides shows that they are not superhard solids. The obtained Debye temperatures are comparative to those of transition metal dinitrides or diborides.

scholarly journals Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39976-39982 ◽  
Author(s):  
E. Unsal ◽  
F. Iyikanat ◽  
H. Sahin ◽  
R. T. Senger
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Derivatives Of

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer.

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

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...

First-Principles Calculations on Resistance and Electronic Properties of H2 Adsorption on CoO-SnO2 Heterojunction Surface

2021 ◽  
Author(s):  
Xia Yun He ◽  
Jing Li ◽  
Lin Tao ◽  
Shuai Nie ◽  
Timing Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Metal Oxides ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Pure Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
H2 Adsorption

Compared with pure metal oxides, heterojunction greatly changes the response to gas by the synergistic effect of interface. In this work, density functional theory was used to reveal the adsorption...

scholarly journals A first-principle study on the electronic properties of substitutionally Cu (I, II)-doped LiNbO3

2018 ◽  
Vol 08 (01) ◽  
pp. 1820002 ◽  
Author(s):  
Xiaobin Liu ◽  
Wenxiu Que ◽  
Yucheng He ◽  
Huanfu Zhou
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Of State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Small Band

The electronic properties of Cu-doped lithium niobate (LiNbO3) systems are investigated by first-principles calculations. In this work, we focus on substitutionally Cu[Formula: see text]Li-doped LiNbO3 system with cuprous and cupric doping, which corresponds to the Li[Formula: see text]Cu[Formula: see text]NbO3 and Li[Formula: see text]Cu[Formula: see text]NbO3 [abbreviated as (Li, Cu I)NbO3 and (Li, Cu II)NbO3]. The density functional theory (DFT) calculations show that the electronic property of LiNbO3 is completely different from (Li, Cu I)NbO3 and (Li, Cu II)NbO3. The calculated band structure and density of state (DOS) of (Li, Cu I)NbO3 show a small band gap of 1.34[Formula: see text]eV and the top of valance band (VB) is completely composed of a doping energy level originating from Cu 3d filled orbital. However, the calculated band structure and DOS of (Li, Cu II)NbO3 show a relatively large band gap of 2.22[Formula: see text]eV and the top of VB is mainly composed of Cu 3d unfilled orbital and O 2p orbital.

Graphene bandgap induced by ferroelectric Pca21 HfO2 substrates: a first-principles study

2019 ◽  
Vol 21 (27) ◽  
pp. 15001-15006 ◽  
Author(s):  
George Alexandru Nemnes ◽  
Daniela Dragoman ◽  
Mircea Dragoman
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Orthorhombic Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
First Principles Study

The electronic properties of graphene on top of ferroelectric HfO2 substrates in an orthorhombic phase with space group Pca21 are investigated using density functional theory calculations.

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