Exploring the impact of hydrostatic pressure on the structural, electronic and mechanical properties of ZrNiPb half-Heusler alloy: A DFT approach

2018 ◽  
Vol 32 (23) ◽  
pp. 1850248
Author(s):  
M. I. Babalola ◽  
B. I. Adetunji ◽  
B. E. Iyorzor ◽  
A. Yaya
Keyword(s):  
Mechanical Properties ◽  
Heusler Alloy ◽  
Poisson’S Ratio ◽  
Density Functional ◽  
Energy Gap ◽  
Poisson's Ratio ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact

The structural, electronic, elastic and mechanical properties of ZrNiPb half-Heusler alloy under pressure ranging from 0 to 25 GPa have been studied using the density functional theory within the generalized gradient approximation (GGA). The results of ambient condition were in good agreement with the available theoretical and experimental data. Our electronic structure and density of state results show that ZrNiPb is an indirect bandgap semiconductor half-Heusler alloy with a narrow energy gap of 0.375 eV. Based on the calculated elastic constants (C[Formula: see text], C[Formula: see text] and C[Formula: see text]), Young’s modulus (E), Poisson’s ratio ([Formula: see text]), Shear modulus (G), Zener anisotropy factor (A) and brittle-ductile behaviors under pressure have been discussed. The calculated Poisson’s ratio shows that ZrNiPb undergoes a relatively small volume change during uniaxial deformation. We show that the chemical bonds in ZrNiPb are stronger due to the high value of C[Formula: see text].

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Characterization of the Mechanical Properties of Monolayer Molybdenum Disulfide Nanosheets Using First Principles

2013 ◽  
Vol 4 (3) ◽  
Author(s):  
R. Ansari ◽  
S. Malakpour ◽  
M. Faghihnasiri ◽  
S. Ajori
Keyword(s):  
Mechanical Properties ◽  
Molybdenum Disulfide ◽  
Poisson’S Ratio ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Axial Strain ◽  
Poisson's Ratio ◽  
Generalized Gradient ◽  
Shear Moduli ◽  
Molybdenum Disulfide Nanosheets

Recently, synthesized inorganic two-dimensional monolayer nanostructures are very promising to be applied in electronic devices. This article explores the mechanical properties of a monolayer molybdenum disulfide (MoS2) including Young's bulk and shear moduli and Poisson's ratio by applying density functional theory (DFT) calculation based on the generalized gradient approximation (GGA). The results demonstrate that the elastic properties of MoS2 nanosheets are less than those of graphene and hexagonal boron-nitride (h-BN) nanosheets. However, their Poisson's ratio is found to be higher than that of graphene and h-BN nanosheet. It is also observed that due to the special structure of MoS2, the thickness of nanosheet changes when the axial strain is applied.

DFT study of SmXO3 (X = Al and Co) for elastic, mechanical and optical properties

2018 ◽  
Vol 32 (32) ◽  
pp. 1850362 ◽  
Author(s):  
A. Afaq ◽  
Abu Bakar ◽  
Sajid Anwar ◽  
Waheed Anwar ◽  
Fazal-e-Aleem
Keyword(s):  
Optical Properties ◽  
Poisson’S Ratio ◽  
Density Functional ◽  
Structural Parameters ◽  
Poisson's Ratio ◽  
Published Data ◽  
Generalized Gradient ◽  
Elastic Parameters ◽  
Functional Theory ◽  
Anisotropic Factor

The first-principles study of cubic perovskites SmXO3 (X = Al and Co) for elastic, mechanical and optical properties is done in the framework of density functional theory (DFT). Optimized structural parameters are obtained first to find mechanical and optical properties of the materials. These obtained structural parameters are in accordance with the published data. The cubic elastic parameters C[Formula: see text], C[Formula: see text] and C[Formula: see text] are then calculated by using generalized gradient approximation (GGA) as an exchange correlation functional in Kohn–Sham equations. Poisson’s ratio, shear modulus, Young’s modulus and anisotropic factor are deduced from these elastic parameters. These compounds are found to be elastically anisotropic and SmAlO3 is brittle while SmCoO3 is ductile. Their covalent nature is also discussed by using Poisson’s ratio. In addition, optical properties like absorption coefficient, extinction coefficient, energy loss function, dielectric function, refractive index, reflectivity and optical conductivity are studied. This study predicts that SmAlO3 and SmCoO3 are suitable for optoelectronic devices.

scholarly journals The Case Studies of PtX2 (X = As, P) as High Thermo-power Materials

2021 ◽  
pp. 26-36
Author(s):  
Adewumi I. Popoola ◽  
Adebayo T. Adepoju
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Phonon Dispersion ◽  
Material Selection ◽  
Low Frequency ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Density Functional Perturbation Theory ◽  
The Density Functional Theory ◽  
Bending Modes

For thermoelectric applications, semiconductors are generally better than metals and insulators. PtAs2 and PtP2 are indirect energy gap semiconductors that have been predicted with high thermo-powers (PtP2 having higher thermopower than PtAs2). The crystal structure and the electronic structure of PtAs2 and PtP2 are similar except for the energy band gap of PtP2 that is wider than that of PtAs2. The generalized gradient approximation of the Density Functional Theory (DFT), the Density Functional Perturbation Theory (DFPT) were used to explore the full elastic tensors, phonon dispersion and the thermodynamics of PtP2 and PtAs2. This was done to understand the link, if any, between high thermo-power materials and the results. The two compounds are dynamically and elastically stable with higher mechanical properties recorded for PtP2 over PtAs2. The calculated entropy, vibration free energy and the heat capacity at constant volume for PtAs2 (PtP2) were 354.51 (264.18) J/K; -9.21 (27.84) kJ and 276.04 (250.36) J/K at 300 K respectively. The low frequency acoustic modes are between 100 - 170 cm-1 for PtAs2 while it is between100 - 190 cm-1 for PtP2. The calculated high frequency transverse optical (TO) mode for PtP2 is 410 cm-1 while it is 250 cm-1 for PtAs2.  Further analysis of the phonons spectrum showed that additional bond-bending modes can be created in PtP2 than in PtAs2.  All the results points toward PtP2 as better material over PtAs2 for thermoelectric application and these, with or without the knowledge of the energy bandgap can serve to guide material selection/modelling.

First-principles investigations on structural, elastic and mechanical properties of BNxAs1−x ternary alloys

2018 ◽  
Vol 32 (12) ◽  
pp. 1850152 ◽  
Author(s):  
Junqin Zhang ◽  
Huihui Ma ◽  
Bin Zhao ◽  
Qun Wei ◽  
Yintang Yang
Keyword(s):  
Mechanical Properties ◽  
Debye Temperature ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Systematic Investigation ◽  
Ternary Alloys ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The One

A systematic investigation of the structural optimization, elastic and mechanical properties of the BN[Formula: see text]As[Formula: see text] ternary alloys are reported in the present work using the density–functional theory with the generalized gradient approximation (GGA) of the exchange–correlation functional. Some of the constants which are used to analyze the properties including elastic constants and modulus, and some parameters describing the elastic anisotropy and Debye temperature are also calculated. Our calculations were performed to evaluate the equilibrium lattice constant and band structure compared with the available theoretical works. On the one hand, our results might be expected to provide a theoretical basis for future study of BN[Formula: see text]As[Formula: see text] alloys towards elastic or mechanical properties. On the other hand, we draw a conclusion that BN[Formula: see text]As[Formula: see text] alloys show direct bandgap when x equals 0.25, 0.5 or 0.75. We obtained the elastic modulus, Poisson’s ratio and universal anisotropic index which are used to demonstrate the elastic anisotropy of these alloys which is proved according to our calculations. Also, we calculated the Debye temperature to illustrate covalent interactions and obtained the lower limit of the thermal conductivity for further research.

scholarly journals Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4

RSC Advances ◽  
2018 ◽  
Vol 8 (2) ◽  
pp. 640-646 ◽  
Author(s):  
Mei Tang ◽  
JiaXiang Shang ◽  
Yue Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
La Doped ◽  
Doping Atom ◽  
Atom Effect

The electronic structure and optical properties of oxygen vacancy and La-doped Cd2SnO4 were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

scholarly journals Chloroquine drug and Graphene complex for treatment of COVID-19

2020 ◽  
Author(s):  
Saeedeh Mohammadi ◽  
Mohammad Esmailpour ◽  
Mina Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Complex State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electrical Properties ◽  
Suitable Structure ◽  
Drug Complex

Abstract This paper is a new step in helping the treatment of coronavirus by improving the performance of chloroquine drug. For this purpose, we propose a complex of chloroquine drug with graphene nanoribbon (GNR) scheme. We compute the structural and electrical properties and absorption of chloroquine (C18H26ClN3) and GNR complex using the density functional theory (DFT) method. By creating a drug and GNR complex, the density of states of electrons increases and the energy gap decreases compared to the chloroquine. Also, using absorption calculations and spectrums such as infrared and UV-Vis spectra, we showed that GNR is a suitable structure for creating chloroquine drug complex. Our results show that the dipole moment, global softness and electrophilicity for the drug complex increases compared to the non-complex state. Our calculations can be useful for increasing performance and reducing the side effects of chloroquine, and thus can be effective in treating coronavirus.

scholarly journals A NOVEL FRACTAL GEOMETRY DOPING FOR GRAPHENE NANORIBBON AND THE OPTIMIZATION OF CRYSTAL: A DENSITY FUNCTIONAL THEORY (DFT) STUDY

2020 ◽  
Vol 17 (35) ◽  
pp. 1148-1158
Author(s):  
Mohammed L. JABBAR ◽  
Kadhum J. AL-SHEJAIRY
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Minimum Energy ◽  
Graphene Nanoribbon ◽  
Chemical Doping ◽  
Functional Theory ◽  
Lower Reactivity ◽  
The Density Functional Theory ◽  
Semiconductor Behavior

Chemical doping is a promising route to engineering and controlling the electronic properties of the zigzag graphene nanoribbon (ZGNR). By using the first-principles of the density functional theory (DFT) calculations at the B3LYP/ 6-31G, which implemented in the Gaussian 09 software, various properties, such as the geometrical structure, DOS, HOMO, LUMO infrared spectra, and energy gap of the ZGNR, were investigated with various sites and concentrations of the phosphorus (P). It was observed that the ZGNR could be converted from linear to fractal dimension by using phosphorus (P) impurities. Also, the fractal binary tree of the ZGNR and P-ZGNR structures is a highlight. The results demonstrated that the energy gap has different values, which located at this range from 0.51eV to 1.158 eV for pristine ZGNR and P-ZGNR structures. This range of energy gap is variable according to the use of GNRs in any apparatus. Then, the P-ZGNR has semiconductor behavior. Moreover, there are no imaginary wavenumbers on the evaluated vibrational spectrum confirms that the model corresponds to minimum energy. Then, these results make P-ZGNR can be utilized in various applications due to this structure became more stable and lower reactivity.

scholarly journals Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study

Nanomaterials ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 1059 ◽  
Author(s):  
Ivana Miháliková ◽  
Martin Friák ◽  
Yvonna Jirásková ◽  
David Holec ◽  
Nikola Koutná ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Α Phase ◽  
Ordered Intermetallic ◽  
Random Structures ◽  
The Impact

Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carried out using the Vienna Ab-initio Simulation Package which implements density functional theory and generalized gradient approximation. The focus is on a disordered solid solution with 18.75 at. % Al in body-centered-cubic ferromagnetic iron, so-called α -phase, and an ordered intermetallic compound Fe 3 Al with the D0 3 structure. In order to reveal the impact of the actual atomic distribution in the disordered Fe-Al α -phase three different special quasi-random structures with or without the 1st and/or 2nd nearest-neighbor Al-Al pairs are used. According to our calculations, energy decreases when eliminating the 1st and 2nd nearest neighbor Al-Al pairs. On the other hand, the local magnetic moments of the Fe atoms decrease with Al concentration in the 1st coordination sphere and increase if the concentration of Al atoms increases in the 2nd one. Furthermore, when simulating Fe-Al/Fe 3 Al nanocomposites (superlattices), changes of local magnetic moments of the Fe atoms up to 0.5 μ B are predicted. These changes very sensitively depend on both the distribution of atoms and the crystallographic orientation of the interfaces.

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