Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium

Kohn, W.; Rostoker, N.

doi:10.1103/physrev.94.1111

Cited by 1,749 publications

(542 citation statements)

References 10 publications

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“…XAS and XMCD spectra were obtained without any surface treatment in the total electron yield mode, whose probing depth is ∼5 nm. XMCD was measured with magnetic fields (±3 T) applied perpendicular to the film surfaces at 20 and 300 K. 29,30 with the coherent potential approximation (CPA) for a wider range of nonstoichiometries in Ge-deficient CMG. We used the generalized gradient approximation 31 for the exchange and correlation term.…”

Section: Methodsmentioning

confidence: 99%

Effects of off-stoichiometry on the spin polarization at the Co2MnβGe0.38/MgO interfa

et al. 2012

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We have studied the electronic and magnetic states of Mn and Co atoms at the Co 2 Mn β Ge 0.38 (CMG)/MgO (β = 0.67-1.8) interfaces, which constitute CMG/MgO/CMG magnetic tunnel junctions, by means of x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroisms (XMCDs) at the Mn and Co L 2,3 edges and compared the deduced Co and Mn magnetic moments by the density-functional calculations with the coherent potential approximation (CPA). As the Mn content β increased, the intensity of Mn L 2,3 XMCD decreased, in agreement with the result of the CPA calculation, which showed the resultant reduction of charges and spin moment on Mn atoms because of the delocalization of Mn 3d electrons with increasing β. The Co spin magnetic moment for all the samples increased with decreasing β, again consistent with the present calculation and the previous density-functional calculation by Picozzi et al. that the Co Mn antisite has a larger magnetic moment than that of Co atoms at the regular sites and reduces the spin polarization at the Fermi level and hence the tunnel magnetoresistance ratio.

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Section: Methodsmentioning

confidence: 99%

Effects of off-stoichiometry on the spin polarization at the Co2MnβGe0.38/MgO interfa

et al. 2012

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“…One of the first band structure methods formulated in terms of Green's functions is the KKR method of Koringa, Kohn and Rostoker [1,2]. Although it is not counted among the fastest band structure methods, it is usually regarded as a very accurate technique.…”

Section: Introductionmentioning

confidence: 99%

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

Minář¹,

Chioncel

Perlov³

et al. 2005

Phys. Rev. B

129

150

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We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multi-orbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the t-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing.Within the Coherent Potential Approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the dynamical mean field theory (DMFT) self-consistency condition. Results of corresponding calculations for pure Fe, Ni and Fe x Ni 1−x alloys are presented.

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“…This is in contrast to the simpler three-step model where ionization is divided into three separate processes 15 . These approaches, largely based on many-body perturbation theory formulated in terms of Green's function, proved to be successful in many relevant cases [16][17][18][19] . However the perturbative approach underlying these methods is not suitable to describe tARPES.…”

Section: Introductionmentioning

confidence: 99%

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

Giovannini

Hübener

Rubio

2016

J. Chem. Theory Comput.

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We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures. The method is based on a general formulation in the framework of time-dependent density functional theory (TDDFT) to describe the real timeevolution of electrons escaping from a surface under the effect of any external (arbitrary) laser field. By extending the so called t-SURFF method to periodic systems one can calculate the final photoelectron spectrum by collecting the flux of the ionization current trough an analysing surface. The resulting approach, that we named t-SURFFP, allows to describe a wide range of irradiation conditions without any assumption on the dynamics of the ionization process allowing for pumpprobe simulations on an equal footing. To illustrate the wide scope of applicability of the method we present applications to graphene, mono-and bi-layer WSe2, and hexagonal BN under different laser configurations.

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Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium

Cited by 1,749 publications

References 10 publications

Effects of off-stoichiometry on the spin polarization at the Co2MnβGe0.38/MgO interfa

Effects of off-stoichiometry on the spin polarization at the Co2MnβGe0.38/MgO interfa

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

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