Calculated structural, elastic and electronic properties of SrCl2

Kanchana, V.; Vaitheeswaran, G.; Svane, A.

doi:10.1016/j.jallcom.2007.01.163

Cited by 41 publications

(29 citation statements)

References 40 publications

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“…Hence, at low temperatures the Debye temperature calculated from elastic constants is the same as that determined from specific heat measurements. One of the popular methods to calculate the Debye temperatures is from elastic constant data [55]. The Debye temperature is SOEC-dependent [56].…”

Section: Resultsmentioning

confidence: 99%

High temperature elastic anharmonicity in lanthanum mono-chalcogenides

Raju

2011

Can. J. Phys.

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The elastic behaviour of lanthanum mono-chalcogenides is investigated at elevated temperatures. This study includes second-and third-order elastic constants of compound semiconductors LaS, LaSe, and LaTe, starting from primary physical parameters, that is, nearest neighbour distance and hardness parameters, assuming long-and short-range potentials. The variations of elastic constants with temperature follow a systematic trend identical to that observed in other chalcogenides in the NaCl-type structure family. The present approach can also succeed in predicting the pressure derivatives of the elastic constants. The obtained results are compared with available theoretical data and are found to be in satisfactory agreement with present values.PACS Nos: 62.20.dc, 81.40.Jj, 63.20.kg Résumé : Nous étudions ici le comportement élastique de chalcogénures simples de lanthane à haute température. Nous incluons les constantes élastiques de second et troisième ordre des semi-conducteurs LaS, LaSe et LaTe, commençant avec les paramètres physiques primaires, comme la distance entre plus proches voisins et le paramètre de dureté, supposant des potentiels de courte et de longue portée. La variation en température des constantes élastiques suit une tendance systématique identique à celle observée dans d'autres chalcogénures de la famille NaCl. Notre approche peut également prédire les déri-vées des constantes par rapport à la pression. Les résultats obtenus sont comparés aux résultats théoriques existants avec lesquels ils sont en bon accord.[Traduit par la Rédaction]

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Section: Resultsmentioning

confidence: 99%

High temperature elastic anharmonicity in lanthanum mono-chalcogenides

Raju

2011

Can. J. Phys.

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“…The calculated single crystalline elastic constants are satisfying the Born's stability criteria, C 11 > 0, C 44 > 0, C 11 > C 12 , and C 11 + 2C 12 > 0 indicating the mechanically stable nature of the present compounds at zero pressure. The polycrystalline elastic constants can be calculated from the single crystalline elastic constants using the empirical relations which can be found elsewhere [26,27,28,29]. The calculated Young's modulus (E) is 75.85 and 51.94 GP a for SnP and SnSb respectively.…”

Section: Resultsmentioning

confidence: 99%

Enhanced superconductivity in SnSb under pressure: a first principles study

Reddy

Kanchana²

2017

J. Phys.: Condens. Matter

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First principles electronic structure calculations reveal both SnP and SnSb to be stable in the NaCl structure. In SnSb, a first order phase transition from NaCl to CsCl type structure is observed at around 13 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental and other theoretical reports. Calculations of the phonon spectra, and hence the electron-phonon coupling [Formula: see text] and superconducting transition temperature T , were performed at zero pressure for both the compounds, and at high pressure for SnSb. These calculations report [Formula: see text] of [Formula: see text] K and [Formula: see text] K for SnP and SnSb respectively, in the NaCl structure-in good agreement with experiment-whilst at the transition pressure, in the CsCl structure, a drastically increased value of T around [Formula: see text] K ([Formula: see text] K at 20 GPa) is found for SnSb, together with a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branches in each structure also demonstrate some softening effects, which are well addressed in this work.

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“…To complete the elastic properties of B4 and B1 phases, we also calculate the polycrystalline Young's modulus and Poisson's ratio using the following formulas: (17) where L ν and T v are the longitudinal and transverse sound velocity obtained using the shear modulus G and the bulk modulus B 0 from Navier's equation [41]:…”

Section: Methodsmentioning

confidence: 99%

“…First-principles calculations of the elastic constants require precise methods. For obtaining the elastic constants from their known structure [16,17] which is based on the analysis of the changes in calculated total energy values resulting from changes in the strain, these constants appear in the relationship between the stress and strain increments from the deformed configuration [12]. Furthermore, these properties provide important criteria on the mechanical stability of a given crystal structure.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

“…Calculated elastic-stiffness coefficients c ij (GPa), bulk modulus B(GPa), shear modulus (G), Young's modulus (E), Poisson's ratio (ν) and Lamé's constant (λ) for polycrystalline InN in B4 (0-12 GPa) and B1(13)(14)(15)(16)(17)(18)(19)(20) GPa) phases at T = 0K compared with the experiment and other theoretical calculations at null pressure. ______________________________________________________________________________________ a, d Ref[56]; b Ref[19]; c Ref[44]; e Ref[57]; f Ref[12]; g Ref[3]; h Ref[14].…”

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