First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn

Singh, Rishi Pal; Singh, Rekha; Rajagopalan, M.

doi:10.1016/j.intermet.2011.04.004

Cited by 13 publications

(3 citation statements)

References 39 publications

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“…The calculated value of B/G for ScRu increases from 2.71 at zero pressure to 3.09 at 60 GPa, which means that pressure can improve ductility. The Poisson's ratio, ν, which is defined as (1−Y/3B)/2, is another parameter of the ductility of a material [37]. It is noted that the ductile B2 intermetallics have Poisson's ratios of ∼0.30.…”

Section: Elastic Propertiesmentioning

confidence: 99%

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

Huang¹,

Li²,

Qi³

et al. 2014

Phys. Scr.

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The elastic and thermal properties of ScRu under pressure are studied using a first-principles pseudopotential method within the generalized gradient approximation. The calculated lattice parameter and formation enthalpy are in good agreement with the previous experimental and theoretical results. From the static finite strain technique, we obtained three independent elastic constants (C 11 , C 12 and C 44 ) and various secondary elasticity parameters such as shear modulus, Young's modulus and elastic anisotropy, as functions of pressure. This study also provided the pressure and temperature variations of the bulk modulus, Debye temperature, thermal expansion coefficient and heat capacity in wide pressure (0-60 GPa) and temperature (0-1800 K) ranges.

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Section: Elastic Propertiesmentioning

confidence: 99%

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

Huang¹,

Li²,

Qi³

et al. 2014

Phys. Scr.

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“…Recently, some more studies on structural, elastic and electronic behavior have been carried out on many rare earth intermetallics [9][10][11][12][13]. But mechanical, spin polarized electronic and magnetic studies have not been made on TmZn and TmCd.…”

Section: Introductionmentioning

confidence: 99%

First principle investigations on structural, mechanical, spin polarized electronic and magnetic properties of TmZn and TmCd

2015

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Structural, mechanical, spin polarized electronic and magnetic properties of TmZn and TmCd intermetallic compounds have been studied using the full-potential linearize augmented plane-wave plus local orbital method. The structural and mechanical properties have been studied in terms of lattice parameter (a 0 ), bulk modulus (B 0 ) and its first-order pressure derivative (B 0 0 ), elastic constants (C ij ), Young's modulus (Y), shear modulus (G) and Poisson's ratio (t) in equilibrium state which are found to be consistent with available experimental/theoretical values. Spin polarized electronic properties have been investigated in terms of band structure and density of state histograms for spin up and spin down channel. Electronic behavior of TmZn and TmCd shows that studied materials are metallic ferromagnets with high spin polarization in which Tm-f state electrons have dominant character.

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“…Recently, first principle structural, elastic and electronic studies have been carried out on some rare-earth intermetallics. [9][10][11][12][13] These studies have been carried out on light weight rare earth intermetallic compounds but no mechanical, spin polarized electronic and magnetic studies have been made on higher weight rare earth intermetallic compound viz. TmCu and TmAg.…”

Section: Introductionmentioning

confidence: 99%

Mechanical, spin polarized electronic and magnetic properties of TmX(X = Cu, Ag): First principle study

Chand

Singh

Govindan

et al. 2015

Int. J. Mod. Phys. B

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To study the mechanical, spin polarized electronic and magnetic behavior of TmX (X = Cu, Ag), full-potential linear augmented plane wave plus local orbital method has been used. The lattice parameter (a 0 ), bulk modulus (B 0 ) and its first-order pressure derivative (B ′ 0 ) have been calculated using optimization method. Mechanical properties have been studied in terms of elastic constants (C ij ), Young's modulus (Y ), shear modulus (G) and Poisson's ratio (v) at ambient temperature and pressure which are found to be consistent with available experimental/theoretical values. Electronic properties have been investigated in terms of band structure and density of state histograms for spin up and spin down channel. Electronic and magnetic behavior of TmX shows that studied materials are metallic ferromagnets with high spin polarization in which Tm-f state electrons are contributed mainly.

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First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn

Cited by 13 publications

References 39 publications

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

First principle investigations on structural, mechanical, spin polarized electronic and magnetic properties of TmZn and TmCd

Mechanical, spin polarized electronic and magnetic properties of TmX(X = Cu, Ag): First principle study

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