Abstract
The structural and electronic properties of NdBi from an electronic structure calculation have been presented. The calculation is performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA). The calculated equilibrium structural parameters are in good agreement with the available experimental results. It is found that this compound shows metallic behavior under ambient condition and undergoes a structural phase transition from the NaCl structure to the CsCl structure at the pressure 20.1 GPa. The electronic structures of NdBi under pressure are investigated. It is found that NdBi have metallization and the hybridizations of atoms in NdBi under pressure become stronger.
Highlights
The mono-pnictides of rare earth with NaCl structure in recent years have drawn a great attention because of their diversive and unusual properties
Method of Calculation The total energy, BS and DOS for NdBi are calculated using a similar procedure as reported in our pervious work [12,13,14] using the tight binding linear muffin tin orbital (TB-LMTO) method [15, 16] within the local density approximation (LDA) [17]
As mention earlier work [12, 14, 19], the TB-LMTO method works well for the close-packed structure and since the NdBi compounds belongs to NaCl-type (B1-phase) structure at ambient conditions, which is not a close-packed one
Summary
The mono-pnictides of rare earth with NaCl structure in recent years have drawn a great attention because of their diversive and unusual properties. The structural properties of several pnictides of lanthanide group, which crystallize in NaCl type crystal structure have been investigated by using high-pressure X-ray diffraction technique [1,2,3,4,5] and reported to undergo to either CsCl or body centered tetragonal (BCT) structure. Hayashi et al [11] using synchrotron radiation have studied the X-ray diffraction of NdBi with the NaCl-type structure up to 27 GPa at room temperature.
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