Planewaves, Pseudopotentials and the LAPW Method

Singh, David J.

doi:10.1007/978-1-4757-2312-0

Cited by 1,533 publications

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“…The electronic structure calculations were performed by density functional theory (DFT) using the WIEN2K code with a full-potential linearized augmented plane-wave and local orbitals [FP-LAPW + lo] basis [18][19][20][21] together with the PBE parameterization 22 of the GGA, with spin orbit coupling (SOC). The plane-wave cutoff parameter R MT K MAX was set to 7 and one hundred k -points were used in the Brillouin zone.…”

Section: Experiments and Calculationmentioning

confidence: 99%

Anomalous composition dependence of the superconductivity in In-doped SnTe

et al. 2016

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We report a reinvestigation of superconducting Sn1−xInxTe at both low and high In doping levels. Considering the system over a broad composition range in a single study allows us to characterize a significant change in the properties as a function of x : the system evolves from a weakly coupled p-type superconductor to a strongly coupled n-type superconductor with increasing indium content. Hall Effect measurements show that the carrier density does not vary monotonically with Indium content; a change from p-type to n-type is observed near 10% In-doping. This is contrary to expectations dictating that In should be a p-type dopant in semiconducting SnTe because it has one less valance electron than Sn. A crystallographic search for point defects at high x indicates that the material remains ideal NaCl-type over a wide composition range. Density functional theory calculations for In-doped SnTe support a picture where In does not act as a trivial hole dopant, but instead forms a distinct, partly filled In 5s -Te 5p hybridized state centered around EF , which is very different from what is seen for other nominal hole dopants such as Na, Ag, and vacant Sn sites.

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Section: Experiments and Calculationmentioning

confidence: 99%

Anomalous composition dependence of the superconductivity in In-doped SnTe

et al. 2016

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“…Spin-orbit coupling (SOC) was introduced in a second variational manner using the scalar relativistic approximation. 38 The R mt values used were in a. We have carried out calculations in SrIrO 3 and Sr 2 IrO 4 , using the structures from Refs.…”

Section: Computational Proceduresmentioning

confidence: 99%

Noncollinear versus collinear description of the Ir-based one-t2g-hole perovskite-related compounds:SrIrO3andSr2
Lado
¹
,
Pardo
²

2015
Phys. Rev. B
12
5
8
0
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We present an analysis of the electronic structure of perovskite-related iridates, 5d electron compounds where a subtle interplay between spin-orbit coupling, tetragonal distortions and electron correlations determines the electronic structure properties. We suggest via electronic structure calculations that a non-collinear calculation is required to obtain solutions close to the usually quoted j ef f = 1/2 state to describe the t2g hole in the Ir 4+ :d 5 cation, while a collinear calculation yields a different solution, the hole is in a simpler xz/yz complex combination with a smaller Lz/Sz ratio. We describe what the implications of this are in terms of the electronic structure; surprisingly, both solutions barely differ in terms of their band structure, and are similar to the one obtained by a tight binding model involving t2g orbitals with mean field interactions. We also analyze how the electronic structure and magnetism evolve with strain, spin-orbit coupling strength and on-site Coulomb repulsion; we suggest the way the band structure gets modified and draw some comparisons with available experimental observations.

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“…These are radial solutions of Schrödinger-type scalar-relativistic equations, which are solved for each angular momentum l ഛ l max , for the spherical part of the potential V 0 MT ␣ ͑r͒ and suitably chosen energy parameters E l . 30 In the vacuum region the space coordinate r is written in terms of cylindrical coordinates ͑r , , z͒. The summation over m goes up to the angular expansion parameter m max , which ensures that the oscillations of the plane-waves on the cylindrical vacuum boundary continue smoothly to the vacuum side.…”

Section: Basis Functionsmentioning

confidence: 99%

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

2005

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We present an implementation of the full-potential linearized augmented plane-wave ͑FLAPW͒ method for carrying out ab initio calculations of the ground state electronic properties of ͑magnetic͒ metallic nanowires and nanotubes based on the density-functional theory ͑DFT͒. The method is truly one-dimensional, uses explicitly a wire geometry and is realized as an extension of the FLEUR code. It includes a wide variety of chiral symmetries known for tubular and other one-dimensional systems. A comparative study shows that in this geometry computations are considerably faster than the widely used supercell approach. The method was applied to some typical model structures explored in the field of nanospintronics: the gold nanowire Au͑6,0͒, the free-standing Fe monowire, and the hybrid structure Fe@Au͑6,0͒. Their atomic structures are determined by total energy minimization and force calculations. We calculated the magnetic properties including the magnetocrystalline anisotropy energies, the band structures, and densities of states in these systems using the local density approximation ͑LDA͒ and the generalized gradient approximation ͑GGA͒ to the DFT. The results agree nicely with the data available in the literature. We found that Fe wires are ferromagnetic and are prone to a Peierls dimerization. The Fe filled gold nanotube shows a large negative spin polarization at the Fermi level, which makes this structure a possible candidate for spin-dependent transport applications in the field of spintronics. The Au tube encasing the Fe wire changes the magnetization direction of the Fe wire and increases the magnetocrystalline anisotropy energy by an order of magnitude.

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Planewaves, Pseudopotentials and the LAPW Method

Cited by 1,533 publications

References 0 publications

Anomalous composition dependence of the superconductivity in In-doped SnTe

Anomalous composition dependence of the superconductivity in In-doped SnTe

Noncollinear versus collinear description of the Ir-based one-t2g-hole perovskite-related compounds:SrIrO3andSr2
Lado
¹
,
Pardo
²

2015
Phys. Rev. B
12
5
8
0
View full text Add to dashboard Cite

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

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Planewaves, Pseudopotentials and the LAPW Method

Cited by 1,533 publications

References 0 publications

Anomalous composition dependence of the superconductivity in In-doped SnTe

Anomalous composition dependence of the superconductivity in In-doped SnTe

Noncollinear versus collinear description of the Ir-based one-t2g-hole perovskite-related compounds:SrIrO3andSr2Lado1, Pardo2 2015Phys. Rev. B12580View full textAdd to dashboardCite

Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube

Contact Info

Product

Resources

About

Noncollinear versus collinear description of the Ir-based one-t2g-hole perovskite-related compounds:SrIrO3andSr2
Lado
¹
,
Pardo
²

2015
Phys. Rev. B
12
5
8
0
View full text Add to dashboard Cite