A Full-Potential LMTO Method Based on Smooth Hankel Functions

Methfessel, Michael; Schilfgaarde, Mark van; Casali, R.

doi:10.1007/3-540-46437-9_3

Cited by 185 publications

(73 citation statements)

References 30 publications

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“…The vacuum barrier was modeled using empty spheres in the positions corresponding to the continuation of the crystal lattice of the electrodes. We have also performed full-potential LMTO calculations 25 which confirmed all main features of the band structure of the oxidized Co͑111͒ surface discussed below.…”

Section: Tunneling From Clean and Oxidized Co"111… Surfaces Throumentioning

confidence: 52%

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

et al. 2004

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We demonstrate that the factorization of the tunneling transmission into the product of two surface transmission functions and a vacuum decay factor allows one to generalize Jullière's formula and explain the meaning of the ''tunneling density of states'' in some limiting cases. Using this factorization we calculate spin-dependent tunneling from clean and oxidized fcc Co surfaces through vacuum into Al using the principallayer Green's-function approach. We demonstrate that a monolayer of oxygen on the Co͑111͒ surface creates a spin-filter effect due to the Co-O bonding which produces an additional tunneling barrier in the minority-spin channel. This changes the minority-spin dominated conductance for the clean Co surface into a majority-spin dominated conductance for the oxidized Co surface.

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Section: Tunneling From Clean and Oxidized Co"111… Surfaces Throumentioning

confidence: 52%

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

et al. 2004

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“…Most LDA, GGA, and QSGW calculations were performed using a full-potential generalization 20 of the standard linear muffin-tin orbital (LMTO) basis set. 21 This scheme employs generalized Hankel functions as the envelope functions.…”

Section: Methodsmentioning

confidence: 99%

Effects of alloying and strain on the magnetic properties of Fe16N2

Belashchenko

Schilfgaarde

et al. 2013

Phys. Rev. B

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The electronic structure and magnetic properties of pure and doped Fe 16 N 2 systems have been studied in the local-density (LDA) and quasiparticle self-consistent GW approximations. The GW magnetic moment of pure Fe 16 N 2 is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. Our lowest estimate of the Curie temperature in pure Fe 16 N 2 is significantly higher than the measured value, which we mainly attribute to the quality of available samples and the interpretation of experimental results. We found that different Fe sites contribute very differently to the magnetocrystalline anisotropy energy (MAE), which offers a way to increase the MAE by small site-specific doping of Co or Ti for Fe. The MAE also increases under tetragonal strain.

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“…[20][21][22] In both cases the basis sets are obtained in the Linear Muffin Tin Orbital (LMTO) 28 formalism in the full potential implementation of Ref. 29. The QSGW calculations follow the lines described earlier, for example for PbX (X= S, Se, Te).…”

Section: IImentioning

confidence: 99%

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

et al. 2011

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The electronic structures of mercury chalcogenides in the zincblende structure have been calculated within the LDA, GW (G0W0, "one-shot") and Quasi-particle Self-consistent GW (QSGW) approximations, including spin-orbit (SO) coupling. The slight tendency to overestimation of band gaps by QSGW is avoided by using a hybrid scheme (20 % LDA and 80 % QSGW). The details of the GW bands near the top of the valence bands differ significantly from the predictions obtained by calculations within the LDA. The results obtained by G0W0 depend strongly on the starting wave functions and are thus quite different from those obtained from QSGW. Within QSGW, HgS is found to be a semiconductor, with a Γ6 s-like conduction-band minimum state above the valencetop Γ7 and Γ8 ("negative" SO splitting). HgSe and HgTe have "negative" gaps (inverted band structures), but for HgTe the Γ7 state is below Γ6 due to the large Te SO-splitting, in contrast to HgSe where Γ6 is below Γ7. There appears to be significant differences, in particular for HgSe and HgS, between the ordering of the band edge states as obtained from experiments and theory.

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A Full-Potential LMTO Method Based on Smooth Hankel Functions

Cited by 185 publications

References 30 publications

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

Effects of alloying and strain on the magnetic properties of Fe16N2

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

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