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Blaha, Peter; Schwarz, K.; Faber, Wolfgang; Luitz, J.

doi:10.1023/a:1012614510955

Cited by 283 publications

(308 citation statements)

References 16 publications

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“…The ground-state electronic structure was calculated on the basis of density functional theory (DFT) within the local spin density approximation (LSDA) 17 and generalized gradient approximation (GGA) 18 . For this purpose, we used the full potential augmented plane wave plus local-orbitals method (APW + lo) as implemented in the latest version (WIEN2k) of the original WIEN code 19 . The calculations were scalar relativistic and performed with the following parameters: non-overlapping atomic spheres (AS) radii of 2.8, 2.5 and 2.0 a.u.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Samarium magnetism studied onSmPd2Al3single crystal

et al. 2010

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In this paper, specific features of Sm magnetism in an intermetallic compound have been studied.For this purpose, a high quality single crystal of SmPd 2 Al 3 was grown and subjected to detailed measurements of specific heat, magnetization, AC susceptibility and electrical resistivity with respect to temperature and a magnetic field applied along the principal crystallographic directions. T, as detected in the 1.8-K magnetization data. The temperature dependence of the paramagnetic susceptibility below 200 K can be in the first approximation interpreted in terms of a Curie-Weiss law modified by temperature independent van Vleck contribution due to the low-lying first excited multiplet J = 7/2 being populated. At higher temperatures, involvement of the second excited multiplet J = 9/2 should also be considered. The experimental data are discussed together with the results of electronic-structure and crystal-field calculations from first principles, which were performed as an important part of the study for comprehension and explanation of the observed behavior of the SmPd 2 Al 3 compound.

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Section: Experimental and Computational Detailsmentioning

confidence: 99%

Samarium magnetism studied onSmPd2Al3single crystal

et al. 2010

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“…27 As part of our treatment, we have used the so called generalized gradient approximation 28,29 in the formal parametrization scheme of Perdew-Burke-Ernzerhof. 30 Our calculations, briefly described in Refs.…”

Section: Computational Detailsmentioning

confidence: 99%

The anisotropic band structure of layered In4Se3(001)

Losovyj

Makinistian

Albanesi

et al. 2008

Journal of Applied Physics

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Losovyj, Yaroslav B.; Makinistian, L.; Albanesi, E. A.; Pethukov, A. G.; Liu, Jing; Galiy, P.; Dveriy, O. R.; and Dowben, Peter A., "The anisotropic band structure of layered In 4 Se 3 (001)" (2008 There is discernable and significant band dispersion along both high symmetry directions for cleaved ordered surfaces of the layered In 4 Se 3 ͑001͒. The extent of dispersion of approximately 1 eV is observed along the surface chain rows, and about 0.5 eV perpendicular to the surface "furrows," consistent with theoretical expectations. A possible surface state exists at the surface Brillouin zone edge, in the direction perpendicular to the chains, in a gap of the projected bulk band structure. Excluding the possible surface state, the experimental hole mass is 5.5 times greater along the chains than perpendicular to the chains, but the dispersion is easier to discern.

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“…25 Additional electron density of states calculations were performed with the all-electron full potential program WIEN2k. 26 For electronic band structure and density of states ͑DOS͒ calculations, Monkhurst-Pack k meshes of 6 ϫ 6 ϫ 6 and 8 ϫ 8 ϫ 8 were used grid for the electronic Brillouin zone ͑BZ͒ integration, respectively. At a chosen volume all the atomic positions were fully optimized.…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

Pressure-induced phase transformations in theBa8Si46clathrate

et al. 2006

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The nature of isostructural transformations of a type-I Ba 8 Si 46 clathrate has been studied by in situ highpressure angle-dispersive x-ray powder diffraction using liquid He as pressure transmitting medium. The good quality of the diffraction data permitted refinement of structural and thermal parameters from Rietveld analysis. The results show that the first transition at 7 GPa is caused by the displacement of the Ba atoms in the Si 24 cages. The cause of the second transition at 15 GPa, characterized by a dramatic reduction of cell volume, is not as clear. Theoretical calculations predicted an electronic topological transition of Fermi surface at this pressure. Analysis of the anomalously large Si thermal parameters suggested a highly disordered Si framework. This disordering is probably static and may be due to the presence of Si vacancies. The latter hypothesis is supported by electronic calculations on model disordered systems.

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Untitled

Cited by 283 publications

References 16 publications

Samarium magnetism studied onSmPd2Al3single crystal

Samarium magnetism studied onSmPd2Al3single crystal

The anisotropic band structure of layered In4Se3(001)

Pressure-induced phase transformations in theBa8Si46clathrate

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