2001
DOI: 10.1103/physrevb.63.125115
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Electronic band structure and structural stability of LaBiPt

Abstract: The electronic structure and structural stability of LaBiPt are studied by using relativistic local-density energy band calculations. Total-energy calculations for three different atomic configurations within the MgAgAs-type crystal structure show that the Pt atom is definitely on a unique site. For the stable configuration, LaBiPt is semimetallic with hole and electron carrier concentrations of 10 Ϫ4 e. Calculated hole Fermi surfaces have nearly a cubic shape, whose cross sections and their field-angle depend… Show more

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Cited by 46 publications
(37 citation statements)
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“…The band calculations for LaPtBi [31] and CePtBi [19], assuming localized 4f states, were found to be semimetals. In these calculations, two hole-like Fermi surface sheets are found around zone center, which are similar to the measured angular dependence of the Fermi surface cross-section area of LaPtBi.…”
Section: Discussionmentioning
confidence: 94%
“…The band calculations for LaPtBi [31] and CePtBi [19], assuming localized 4f states, were found to be semimetals. In these calculations, two hole-like Fermi surface sheets are found around zone center, which are similar to the measured angular dependence of the Fermi surface cross-section area of LaPtBi.…”
Section: Discussionmentioning
confidence: 94%
“…Figure 5a shows results of X-ray diffraction measurements that give the pressure dependence of a-and c-axis lengths; the lattice parameters decrease smoothly with increasing pressure to P = 4 GPa, without any signature of a structural transition. From these data, we calculate the EFG using the first-principles Hiroshima Linear-Augmented-Plane-Wave (HiLAPW) codes 40 . As expected, the calculated ν HiLAPW Q increases monotonically with applied pressure (Fig.…”
Section: Resultsmentioning
confidence: 99%
“…The full relativistic band calculations including spinorbit coupling (SOC) were performed with the allelectron full-potential linear augmented plane wave (FLAPW) method implemented in HiLAPW 16 . Details of numerical procedures were described in the previous work 16 . Polycrystalline samples of LaPt 2−x Ge 2+x were synthesized by melting the elements of La (99.9 %), Pt (99.999 %), and Ge (99.999 %) in an arc furnace under high purity (99.9999 %) Ar atmosphere.…”
Section: Methodsmentioning
confidence: 99%