A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations

Doğan, Emel Kilit; Gülebağlan, Sinem Erden

doi:10.1016/j.mssp.2021.106302

Cited by 10 publications

(3 citation statements)

References 58 publications

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“…Our calculated Debye temperature value is 134.35 K. For the temperatures above Debye temperature, the highfrequency modes have the kBT energy value, under Debye temperature they are frozen. Additionally, from our previous studies and experiences, the materials with Debye temperature values higher than approximately 70 or 80 K have thermal conductivity property [28]. The calculated Debye temperature of RhBiSe compound is very high than that value, so the thermal conductivity of this compound is very high.…”

Section: Resultsmentioning

confidence: 89%

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

AYDIN

Doğan

2022

International Scientific and Vocational Studies Journal

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Some physical features such as structural, electronic, optic and elastic of RhBiSe compound were investigated theoretically by Density Functional Theory within Generalized Gradient Approximation. The lattice parameter, total ground state energy, bond types and lengths were calculated in the structural features frame. Focusing on the electronic properties has shown that RhBiSe is a semiconductor with an indirect band gap. The density of states and partial density of states were also demonstrated. Fundamental optic features obtained and it is noticed that RhBiSe is very convenient for the optical application areas such as optoelectronic devices. It was also exhibited that RhBiSe is a fragile material. The calculations on elastic features also revealed that RhBiSe is a mechanically stable, elastically anisotropic material with a high thermoelectric conductivity property.

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Section: Resultsmentioning

confidence: 89%

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

AYDIN

Doğan

2022

International Scientific and Vocational Studies Journal

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“…[ 13 ] Dragonyuk et al [ 14 ] calculated Mn 2 GaC and found that ferromagnetic ordering is possible only when iron atoms are ordered in gallium position and proved that Fe–Mn exchange is the main reason for the appearance of the ferromagnetic phase. Dogan et al [ 15 ] calculated the phonon spectrum of Li 2 TlA (A = Sb and Bi) using the first principle and found that Li 2 TlBi and Li 2 TlSb crystals have dynamic stability. At the same time, the first principle is also an effective and practical method to study the influence of pressure or temperature on mechanical and thermodynamic properties.…”

Section: Introductionmentioning

confidence: 99%

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M₂GaC (M = Nb and Ta) from First‐Principles Calculations

Luo,

Xu,

et al. 2023

Physica Status Solidi (b)

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In this work, the high‐pressure impacts on the electronic, mechanical and thermodynamic properties of MAX phases M2GaC (M=Nb and Ta) were calculated through the first‐principles. The phonon dispersion results indicate that M2GaC (M=Nb and Ta) are dynamically stable. The elastic constants and elastic modulus of Nb2GaC and Ta2GaC increased with the pressure increase, while the elastic anisotropic three‐dimensional surface structure and projection diagram show that bulk modulus, shear modulus and Young's modulus all show anisotropy. The M2GaC (M=Nb and Ta) have metallic, covalent and ionic bonds. In addition, based on the Quasi‐harmonic Debye model, the effects of high pressure (0‐50GPa) and temperature (0‐2000K) on the thermodynamic properties of Nb2GaC and Ta2GaC are systematically studied. The constant pressure heat capacity and thermal expansion coefficient of Nb2GaC and Ta2GaC decrease with the increase of pressure, while the internal energy and Gibbs free energy of Nb2GaC and Ta2GaC increase with the increase of pressure. The sound velocity and k min increase with the pressure increase, and Nb2GaC has a higher thermal conductivity than Ta2GaC.This article is protected by copyright. All rights reserved.

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“…The discovery of Heusler compounds (Heusler, 1903) has had a significant impact on the development of new technological devices. When the studies in the literature are examined, Heusler compounds showing metal, semimetal or semiconductor properties can be found (Chiou et al, 2004;Erden Gulebaglan & Kilit Dogan, 2021a;Hadj et al, 2020;Kandpal et al, 2007;Huang et al, 2016;Erden Gulebaglan & Kilit Dogan, 2021b;Abdullah et al, 2021;Asli et al, 2021;Kilit Dogan& Erden Gulebaglan, 2022). Half-Heusler compounds are structures that have the general formula XYZ.…”

Section: Introductionmentioning

confidence: 99%

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

GÜLEBAĞLAN

2022

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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The structural, electronic, optic, elastic and dynamic features of LiAgSe half-Heusler structure are studied by using first principle calculations. LiAgSe half-Heusler compound is examined with the Generalized Gradient Approximation using the Density Functional Theory. The Quantum Espresso simulation program is preferred to investigate its structural, electronic and dynamic features. The ABINIT simulation program is preferred to investigate its elastic and optic properties. The electronic band structure graph of the LiAgSe crystal formed as a result of the calculation shows that this crystal has a semi-metallic structure. Optic properties such as, complex dielectric constant, extinction coefficient, reflectivity, for the volume of LiAgSe are calculated and plotted. In this study, elastic constants, Poisson's ratio and Debye Temperature values of LiAgSe half-Heusler crystal are determined. Apart from these, phonon dispersion curve graph is obtained. It has been calculated that the LiAgSe half-Heusler crystal is not dynamically stable in the ground state. However, when applied a pressure under nearly 16.396 GPa the crystal becomes stable.

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A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations

Cited by 10 publications

References 58 publications

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M₂GaC (M = Nb and Ta) from First‐Principles Calculations

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

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A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations

Cited by 10 publications

References 58 publications

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M2GaC (M = Nb and Ta) from First‐Principles Calculations

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

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Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M₂GaC (M = Nb and Ta) from First‐Principles Calculations