First-principles study of SnO under high pressure

Ali, M. A.; Islam, A. K. M. A.; Jahan, N.; Karimunnesa, Syeda

doi:10.1142/s0217979216502283

Cited by 23 publications

(20 citation statements)

References 48 publications

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“…Generally, the GGA-PBE functional underestimates the interaction energy between valence electrons and the ions due to spreading of valence charge and hence underestimates the band gap. Underestimation of band gap of semiconductors is also previously reported [55][56][57][58][59][60]. Since the band gap of semiconductor is an important factor for practical application therefore calculation of band should more accurate.…”

Section: Electronic Propertiesmentioning

confidence: 70%

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide

Ali

Hossain

Rayhan

et al. 2019

Journal of Alloys and Compounds

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We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K 2 Cu 2 GeS 4 . The structural parameters are found to be in good agreement with experimental results. The single crystal elastic constants (C ij ) are calculated and K 2 Cu 2 GeS 4 is found to be mechanical stable. The analysis of polycrystalline elastic constants reveals that the compound is expected to be soft in nature. The values of Pugh and Poisson ratios suggested that the compound lies in the border line of ductile/brittle behavior. The chemical bonding is primarily ionic, the inter-atomic forces are central in nature and the compound is mechanically anisotropic. The computed electronic band profile shows semiconducting characteristics and the estimated band gap is strongly dependent on the functional used representing the exchange correlations. The nature of chemical bonding is explained using electronic charge density mapping. Important optical constants such as dielectric constants, refractive index, absorption coefficient, photoconductivity, reflectivity and loss function are calculated and discussed in detail. Optical conductivity is found to be in good qualitative agreement with the results of band structure calculations. The Seebeck coefficients are positive for the entire temperature range used in this study, suggesting the presence of p-type charge carriers. We have obtained large Seebeck coefficent, 681 V/K at 100 K and 286 V/K at 300 K. At room temperature, the electrical conductivity and electronic thermal conductivity are 1.83×10 18 ms) -1 and 0.5×10 14 W/mK.s, respectively. The dimensionless figure of merit of K 2 Cu 2 GeS 4 is evaluated as ~1.0 at 300 K. This suggests that K 2 Cu 2 GeS 4 is a potential candidate for thermoelectric applications.

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Section: Electronic Propertiesmentioning

confidence: 70%

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide

Ali

Hossain

Rayhan

et al. 2019

Journal of Alloys and Compounds

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“…Some of the physical properties of solids, for example, the mechanical stability, bonding strength, deformation, failure mode, stiffness, anisotropic nature in bonding strength, etc., can be brought out by studying mechanical properties characterizing parameters that are subjected in this section. At first, the stiffness constants (C ij ) have been calculated using the well-known strain-stress method [54][55][56][57][58][59].The stiffness constants, which are five in number as independent due to the hexagonal nature of Zr 2 SeC and presented in Table 2 together with those of other Scontaining MAX phases Zr 2 SX (x = C, B). One of the prime importance of stiffness constants is the use of checking the mechanical stability of solids.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

Ali

Qureshi

2021

RSC Adv.

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“…The elastic constants C ij are found to increased with increasing atomic number of M (M = Zr, Hf and Ta). The polycrystalline elastic moduli (B, G, Y, and ν) have been calculated from the single crystal elastic constants through the Voigt-Reuss-Hill formula [41][42] as shown in Table 2.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

et al. 2018

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We have studied the physical properties of M 2 InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good agreement with recently reported results). The charge density distribution, Fermi surface features, Vickers hardness, dynamical stability, thermodynamics and optical properties have been investigated for the first time. The calculated single crystal elastic constants and phonon dispersion curves endorse the mechanical and dynamical stability of all the compounds under study. The calculated single crystal elastic constants C ij and polycrystalline elastic constants are found to increase with increasing atomic number of M species (M = Zr, Hf and Ta). The values of Pugh ratio and Poisson"s ratio revealed the brittleness of the compounds under study associated with strong directional covalent bond with a mixture of ionic contribution. Overlapping of conduction band and valence band at Fermi level notify the metallic nature of M 2 InC (M = Zr, Hf and Ta) MAX phases. Low values of Vicker hardness indicate the softness of the materials and easy machinability.. The thermodynamic properties, such as the free energy, enthalpy, entropy, specific heat capacity and Debye temperature are evaluated using the phonon dispersion curves and a good correspondence is found with the M atomic species. Electronically important optical properties, e.g., dielectric functions, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity are calculated and discussed in detail in this study. The term "M n+1 AX n phases" was coined by Barsoum in 2000 for the first time [1]. In the general formula M n+1 AX n with n = 1-3, M = early transition metal; A= which? group element and X= C and/or N). The MAX phases M 2 AX, M 3 AX 2 and M 4 AX 3 are referred as 211, 312, and 413 subject to the value of n. The M n+1 AX n phases are crystallized in the hexagonal structure belonging to the space group of P6 3 /mmc. The MAX phase nano layered ternary compounds are suitable for many technological applications owing to an unique combination of both metallic and ceramic properties. Like metals, they exhibit good electrical and thermal conductivity, machinability, low hardness, thermal shock resistance, and damage tolerance.On the other hand, these compounds possess ceramiclike high elastic moduli, high melting temperature, and oxidation and corrosion resistance [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. There are forty eight 211 phases that have already been listed without considering possible solid solutions, however more have been theoretically predicted [1,[18][19][20][21][22]. Furthermore, very recently the MAX phase materials are used as a precursor to synthesize atomically thin two-dimensional materials with many attractive physical features, the so called MXenes [23].The extensive research effort has been paid on both theoretical and experimental study of M 2 AX phases [2]...

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First-principles study of SnO under high pressure

Cited by 23 publications

References 48 publications

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

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First-principles study of SnO under high pressure

Cited by 23 publications

References 48 publications

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide

Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications

First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

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Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species