First-principles study of structural and elastic properties of Sc2AC (A=Al, Ga, In, Tl)

Bouhemadou, A.; Khenata, R.; Kharoubi, M.; Medkour, Y.

doi:10.1016/j.ssc.2008.01.033

Cited by 42 publications

(44 citation statements)

References 47 publications

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“…The equilibrium crystal structure of Sc 2 InC is first obtained by minimizing the total energy and the optimized values of structural parameters of Sc 2 InC compound are given in Table . Our results are in accord with the previous theoretical results …”

Section: Resultssupporting

confidence: 94%

“…A good number of MAX phase compounds have then been synthesized and the physical properties investigated . For example, the M 2 AX phases with M = (Ti, V, Cr, Nb, Ta, Zr, Hf); A = (Al, S, Sn, As, In, Ga), and X = (N, C) have been studied both experimentally and theoretically because of their attractive properties as stated earlier . Due to the continuing efforts by the scientific community existence of further MAX phases has been reported or proposed.…”

Section: Introductionmentioning

confidence: 99%

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Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Chowdhury

Ali

Hossain

et al. 2017

Physica Status Solidi (b)

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First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis, theoretical Vickers hardness of predicted MAX phase Sc2InC. We revisited the structural, elastic, and electronic properties of the compound which assessed the reliability of our calculations. The analysis of the elastic constants and the phonon dispersion along with phonon density of states indicates the mechanical stability and dynamical stability of the Sc2InC. The Helmholtz free energy, internal energy, entropy specific heat capacity, and Debye temperature have also been calculated. Mulliken population analysis indicates the existence of prominent covalency in chemical bonding of Sc2InC. The electronic charge density mapping shows a combination of ionic, covalent and metallic bonding in the compound. The Fermi surface is comprised due to the low‐dispersive Sc 3d and C 2p states from the [ScC] blocks. The phase is expected to be a soft material and easily machinable due to its low Vickers hardness value. Furthermore, the analysis of various optical properties suggests that the nanolaminate Sc2InC is a promising candidate for optoelectronic devices in the visible and ultraviolet energy regions and as a coating material to avoid solar heating.

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Section: Resultssupporting

confidence: 94%

Section: Introductionmentioning

confidence: 99%

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Chowdhury

Ali

Hossain

et al. 2017

Physica Status Solidi (b)

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“…The Debye temperature corresponds to the upper limit of phonon frequency in a crystal and is calculated using the following relation. 39,40 θ…”

Section: Debye Temperaturementioning

confidence: 99%

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Sirajuddeen

Banu

2014

AIP Advances

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Full Potential- Linear Augmented Plane Wave (FP-LAPW) method has been employed to study the electronic, magnetic, elastic and thermal properties of Fe-doped Zirconium nitride. In this work, Fe-atoms were doped into the super cell of ZrN in doping concentrations of 12.5%, 25% and 37.5% to replace Zr atoms. Electronic properties such as band structure and DOS were plotted and compared for the doped compounds. Charge density contours were plotted for all the doped compounds. The non-magnetic ZrN doped in different Fe concentrations were found to be ferromagnetic. Magnetic moments have been calculated and compared. Elastic properties have been studied and compared with electronic properties. Appearance of magnetic ordering and its influence with the elastic properties have been reported. Impact of 3d states of Fe in DOS plot on the elastic nature of the compounds has been highlighted. Thermal properties such as Debye temperature and molar heat capacities at low temperature have been determined. Debye temperature is found to decrease with higher doping concentrations. Molar heat capacities are found to increase with higher concentrations of Fe atoms.

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“…[28][29] Through advances in the fabrication of MXene in the foreseeable future, the terminated monolayer Sc 2 C can be experimentally synthesized from bulk Sc 2 AC (A = Al, Ga, In, and Tl) among the MAX phases. 31 This first exploration of the MXene bilayer heterostructure will give new insight into potential methods to effectively modulate the heterojunction type instead of the current approach of combining different materials.…”

Section: Introductionmentioning

confidence: 99%

Achieving Type I, II, and III Heterojunctions Using Functionalized MXene

Lee

Hwang

Chung

2015

ACS Appl. Mater. Interfaces

122

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In the present work, type I, II, and III heterostructures are constructed with the same base material using three representative functionalized monolayer scandium carbides (Sc2CF2, Sc2C(OH)2, and Sc2CO2) by first-principles calculations based on density functional theory. In contrast to general bilayer heterosystems composed of two-dimensional semiconductors, type I and III heterojunctions are obtained in one Sc2CF2/Sc2CO2 system and the remains of the functionalized Sc2C heterostructures, respectively. It is noteworthy that the same monolayer Sc2CF2 and Sc2CO2 constituents lead to dissimilar heterostructure types in the two Sc2CF2/Sc2CO2 systems by modifying the stacking interface. In addition, in the two Sc2CF2/Sc2CO2 systems, remarkable changes in the heterojunction type are induced by a strain, and two distinct type-II heterostructures are generated where one layer with the conduction band minimum state and the other layer including the valence band maximum level are different. The present work suggests an attractive direction to obtain all heterostructure types with the same base material for novel nanodevices in various fields such as photonics, electronics, and optoelectronics using only the two monolayer components Sc2CF2 and Sc2CO2.

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First-principles study of structural and elastic properties of Sc2AC (A=Al, Ga, In, Tl)

Cited by 42 publications

References 47 publications

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Achieving Type I, II, and III Heterojunctions Using Functionalized MXene

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First-principles study of structural and elastic properties of Sc2AC (A=Al, Ga, In, Tl)

Cited by 42 publications

References 47 publications

Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Achieving Type I, II, and III Heterojunctions Using Functionalized MXene

Contact Info

Product

Resources

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Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties