Energy dependence of experimental Be Compton profiles

Huotari, Simo; Hämäläinen, K.; Manninen, S.; Kaprzyk, S.; Bansil, Arun; Caliebe, W.; Buslaps, T.; Honkimäki, V.; Suortti, P.

doi:10.1103/physrevb.62.7956

Cited by 67 publications

(74 citation statements)

References 42 publications

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“…Zeljkovic et al 2014) Experiment and theory should however be compared at the level of spectral intensities including matrix element effects, which are important in STS, ARPES, and other highly resolved spectroscopies. (Nieminen et al 2009;Nieminen et al 2012;Bansil and Lindroos 1999;Sahrakorpi et al 2005;Lindroos and Bansil 1996;Bansil et al 2005;Huotari et al 2000;Mijnarends and Bansil 1976;Smedskjaer et al 1991;Mader et al 1976) The surface of a TCI provides an especially rich sandbox for exploring how spin and orbital textures play out in the presence of many different types of carriers and van Hove singularities in the densities of states.…”

Section: Ivb 6 First Topological Crystalline Insulator (Tci): (Pbsn)tementioning

confidence: 99%

Colloquium: Topological band theory

2016

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The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling direct and sharpened confrontation between theory and experiment. We begin this review by discussing underpinnings of the topological band theory, which basically involves a layer of analysis and interpretation for assessing topological properties of band structures beyond the standard band theory construct. Methods for evaluating topological invariants are delineated, including crystals without inversion symmetry and interacting systems. The extent to which theoretically predicted properties and protections of topological states have been verified experimentally is discussed, including work on topological crystalline insulators, disorder/interaction driven topological insulators (TIs), topological superconductors, Weyl semimetal phases, and topological phase transitions. Successful strategies for new materials discovery process are outlined. A comprehensive survey of currently predicted 2D and 3D topological materials is provided. This includes binary, ternary and quaternary compounds, transition metal and f-electron materials, Weyl and 3D Dirac semimetals, complex oxides, organometallics, skutterudites and antiperovskites. Also included is the emerging area of 2D atomically thin films beyond graphene of various elements and their alloys, functional thin films, multilayer systems, and ultra-thin films of 3D TIs, all of which hold exciting promise of wide-ranging applications. We conclude by giving a perspective on research directions where further work will broadly benefit the topological materials field.

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Section: Ivb 6 First Topological Crystalline Insulator (Tci): (Pbsn)tementioning

confidence: 99%

Colloquium: Topological band theory

2016

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“…and c = 6.7675 a.u. These calculations are compared to experimental data and momentum-space (KKR) theoretical calculations from Huotari, et al 64 Comparisons are made for the three main crystallographic directions of the hexagonal close-packed structure ([100], [110] and [001], where theâ andb basis vectors have been chosen to be 60…”

Section: A Valence Compton Profilementioning

confidence: 99%

Section: A Valence Compton Profilementioning

confidence: 99%

“…4 (reproduced from Huotari, et al 64 ) were taken at 56 keV with a momentum resolution of 0.16 a.u. The momentum-space theoretical calculations (also from Huotari, et al 64 ) were performed using the KKR 72 methodology. Crystal potentials were calculated in the local density approximation (LDA), and exchange and correlation effects were approximated via the isotropic Lam-Platzman (LP) correction.…”

Section: A Valence Compton Profilementioning

confidence: 99%

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Real-space Green's function calculations of Compton profiles

et al. 2012

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We report development of a first-principles, real-space Green's function method for calculation of Compton profiles in the impulse approximation. For crystalline Be, we find excellent agreement with prior theoretical treatments requiring periodicity; with prior experimental measurements of the Compton profile; and with new measurements of the dynamical structure factor via nonresonant inelastic x-ray scattering (often also called x-ray Thomson scattering in the plasma physics community). We also find good agreement with prior experimental results for the Compton profile of Cu. This approach can be extended to disordered and very high-temperature systems, such as 'warm dense matter', where theories presently used for the interpretation of inelastic x-ray scattering include condensed phase effects only at a perturbative level.2

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“…Similar discrepancies between theory and experiment have been observed previously in other systems and can be ascribed to the failure of the present LDA-based independent particle model to properly account for correlations in the electron gas. [5][6][7][8][9][10][11][12][13] These correlation effects result in the shift of spectral weight from below to above the Fermi momentum (p F ) and a reduction in the size of the break (Z k ) in the momentum den- sity at p F . Concerning fine structure, features around 0.3 a.u.…”

Section: Application To Al-3 At % LI Alloymentioning

confidence: 99%

Two-dimensional folding technique for enhancing Fermi surface signatures in the momentum density: Application to Compton scattering data from an Al-3 at. % Li disordered alloy

et al. 2001

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We present a technique for enhancing Fermi surface ͑FS͒ signatures in the two-dimensional ͑2D͒ distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for investigating fermiology via high-resolution Compton scattering and positron annihilation spectroscopies. We focus on the particular case of the ͑110͒ projection in a fcc crystal where the standard approach based on the use of the Lock-Crisp-West ͑LCW͒ folding theorem fails to give a clear FS image due to the strong overlap with FS images obtained through projection from higher Brillouin zones. We show how these superposed FS images can be disentangled by using a selected set of reciprocal lattice vectors in the folding process. The applicability of our partial folding scheme is illustrated by considering Compton spectra from an Al-3 at. % Li disordered alloy single crystal. For this purpose, high-resolution Compton profiles along nine directions in the ͑110͒ plane were measured. Corresponding highly accurate theoretical profiles in Al-3 at. % Li were computed within the local density approximation ͑LDA͒-based Korringa-KohnRostoker coherent potential approximation ͑KKR-CPA͒ first-principles framework. A good level of overall accord between theory and experiment is obtained, some expected discrepancies reflecting electron correlation effects notwithstanding, and the partial folding scheme is shown to yield a clear FS image in the ͑110͒ plane in Al-3 at. % Li.

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Energy dependence of experimental Be Compton profiles

Cited by 67 publications

References 42 publications

Colloquium: Topological band theory

Colloquium: Topological band theory

Real-space Green's function calculations of Compton profiles

Two-dimensional folding technique for enhancing Fermi surface signatures in the momentum density: Application to Compton scattering data from an Al-3 at. % Li disordered alloy

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