Electronic and elastic properties of the light actinide tellurides

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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“…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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“…A lot of discussion on elastic, electronic, optical, and magnetic properties of U, Np, Pu and Am telluride single crystals is available in the literature [4]. A simple theoretical model is developed for determining the electrical properties of rare-earth monochalcogenide (Eu, Sm, Yb) compounds under pressure using two parameters-lattice constant and activation energy by Ariponnammal and Natarajan [5].…”

Section: Introductionmentioning

confidence: 99%

Ultrasonic wave propagation in rare-earth monochalcogenides

Singh¹,

Pandey²,

Yadawa³

2009

Open Physics

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Abstract:The ultrasonic attenuation in thulium monochalcogenides TmX (X =S, Se and Te) has been studied theoretically with a modified Mason's approach in the temperature range 100 K to 300 K along 100 , 110 and 111 crystallographic directions. The thulium monochalcogenides have attracted a lot of interest due to their complex physical and chemical characteristics. TmS, TmSe and TmTe are trivalent metal, mixed valence state, and divalent semiconductor, respectively. Coulomb and Born-Mayer potential is applied to evaluate the second-and third-order elastic constants. These elastic constants are used to compute ultrasonic parameters such as ultrasonic velocities, thermal relaxation time, and acoustic coupling constants that, in turn, are used to evaluate ultrasonic attenuation. A comparison of calculated ultrasonic parameters with available theoretical/experimental physical parameters gives information about classification of these materials.

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“…In the case of cubic system, this strain is chosen in such a way that the volume of the unit cell is preserved. Thus for the calculation of elastic constants C 11 , C 12 and C 44 for this compound we have used the Mehl method [27,28]. For cubic crystal, the bulk modulus is given by: B=1/3 (C 11 +2C 12 )…”

Section: Elastic Constantsmentioning

confidence: 99%

Elastic and electronic properties calculations of the filled skutterudite CeOs₄P₁₂

Merabet

Djoudi

Benalia

et al. 2016

J. Phys.: Conf. Ser.

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The full-potential linear muffin-tin orbital method (FP-LMTO) within the local density approximation (LDA) using the Perdew-Wang parameterization is used to calculate the structural, electronic and elastic properties of the filled skutterudite CeOs 4 P 12 . The results of the electronic properties show that this compound is an indirect band gap material (Γ-N). A special interest has been made to the determination of the elastic constants since there have been no available experimental and theoretical data. The energy band gaps and their volume and pressure dependence are also investigated.Keywords: Skutterudite, FP-LMTO, electronic properties, elastic constants. IntroductionThe pursuit of new and interesting strongly correlated electron phenomena has led to a systematic investigation of the rare earth-based filled skutterudite compounds. This pursuit has been driven by the remarkable fact that one can observe metal insulator transitions [1], magnetic order [2], heavy fermion behaviour [3], superconductivity [4,5,6,7], quadrupolar ordering [8,9,10], Kondo insulating behaviour [11], non-Fermi liquid behaviour [12], quantum critical points [13,14], and heavy fermion superconductivity all in the same family of compounds [3]. The filled skutterudite compounds have the general formula MT 4 X 12 (M = alkali metal, alkaline-earth, lanthanide, or actinide; T = Fe, Ru, or Os; and X = pnictogen such as P,

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Electronic and elastic properties of the light actinide tellurides

Cited by 288 publications

References 50 publications

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

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

Ultrasonic wave propagation in rare-earth monochalcogenides

Elastic and electronic properties calculations of the filled skutterudite CeOs₄P₁₂

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Electronic and elastic properties of the light actinide tellurides

Cited by 288 publications

References 50 publications

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

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

Ultrasonic wave propagation in rare-earth monochalcogenides

Elastic and electronic properties calculations of the filled skutterudite CeOs4P12

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Elastic and electronic properties calculations of the filled skutterudite CeOs₄P₁₂