Structural, Electronic, and Optical Properties of K2Sn3O7 with an Offset Hollandite Structure

McAuliffe, Rebecca D.; Miller, Christopher A.; Zhang, Xiao; Hulbert, Benjamin S.; Huq, Ashfia; Schleife, André; Shoemaker, Daniel P.

doi:10.1021/acs.inorgchem.6b03007

“…Another example of a G 0 W 0 band structure is shown in Figure 28 for K 2 Sn 3 O 7 , a new prospective ion conductor or transparent conductor (McAuliffe et al, 2017). The unoccupied states in the PBE band structure have been shifted up for the purposes of plotting so that the bottom of the conduction bands coincides in PBE and G 0 W 0 @PBE.…”

Section: Solidsmentioning

confidence: 99%

“…K 2 Sn 3 O 7 is another example of a material whose band gap and band structure were not known. The G 0 W 0 @PBE band gap amounts to 3.15 eV (McAuliffe et al, 2017), which now provides a reference value for this new material.…”

Section: Solidsmentioning

confidence: 99%

“… G 0 W 0 band structure of K 2 Sn 3 O 7 (McAuliffe et al, 2017). The main panel illustrates the difference between the PBE (dark gray lines) and the G 0 W 0 @PBE (red lines) band structure.…”

Section: Solidsmentioning

confidence: 99%

“…Instead, a G 0 W 0 quasiparticle DOS is computed by summing up artifically broadened Gaussian peaks centered around each G 0 W 0 energy. The right panel of Figure 28 shows the G 0 W 0 @PBE DOS for K 2 Sn 3 O 7 (McAuliffe et al, 2017). In addition, this DOS is projected on the atomic angular momentum channels s , p , and d .…”

Section: Solidsmentioning

confidence: 99%

See 2 more Smart Citations

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Golze

¹

,

Dvorak

²

,

Rinke

³

2019

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The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged excitations as measured in direct or inverse photoemission spectroscopy. The number of GW calculations in the past two decades has exploded with increased computing power and modern codes. The success of GW can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories. In this review, we provide an overview of these formal and practical considerations. We expand, in detail, on the choices presented to the scientist performing GW calculations for the first time. We also give an introduction to the many-body theory behind GW , a review of modern applications like molecules and surfaces, and a perspective on methods which go beyond conventional GW calculations. This review addresses chemists, physicists and material scientists with an interest in theoretical spectroscopy. It is intended for newcomers to GW calculations but can also serve as an alternative perspective for experts and an up-to-date source of computational techniques.

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“…Another example of a G 0 W 0 band structure is shown in Figure 28 for K 2 Sn 3 O 7 , a new prospective ion conductor or transparent conductor (McAuliffe et al, 2017). The unoccupied states in the PBE band structure have been shifted up for the purposes of plotting so that the bottom of the conduction bands coincides in PBE and G 0 W 0 @PBE.…”

Section: B Band Structures and Band Parametersmentioning

confidence: 99%

The GW compendium: A practical guide to theoretical photoemission spectroscopy

Golze,

Dvorak,

Rinke

2019

Preprint

View full text Add to dashboard Cite

The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged excitations as measured in direct or inverse photoemission spectroscopy. The number of GW calculations in the past two decades has exploded with increased computing power and modern codes. The success of GW can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories. In this review, we provide an overview of these formal and practical considerations. We expand, in detail, on the choices presented to the scientist performing GW calculations for the first time. We also give an introduction to the many-body theory behind GW , a review of modern applications like molecules and surfaces, and a perspective on methods which go beyond conventional GW calculations. This review addresses chemists, physicists and material scientists with an interest in theoretical spectroscopy. It is intended for newcomers to GW calculations but can also serve as an alternative perspective for experts and an up-to-date source of computational techniques. 26 4. IP-theorem schemes 27 H. Computational complexity and cost 28 I. Practical guidelines 29 V. Beyond G 0 W 0 : self-consistency schemes 30 A. Fully self-consistent GW 30 B. Eigenvalue self-consistency and level alignment 32 C. Self-consistency via a new ground state 33 VI. Solids 34 A. Band gaps 35 B. Band structures and band parameters 36 C. Lifetimes 37 D. More challenging solids 38 E. Defects in solids 39 F. Outlook on solids 40 VII. Surfaces 40 VIII. Two-dimensional materials 42 IX. Molecules 44 A. First ionization potentials and electron affinities 44 B. Ionization spectra 45 C. The GW 100 benchmark set 46 D. Molecular crystals 47 X. Total energy and the electronic ground state 48 A. Electron density 48 B. Total energy 49 XI. Current challenges and beyond GW 50 A. Challenges 50 B. Quantum chemistry 50 C. Non-equilibrium Green's functions 51 D. Vertex corrections 51 E. Optical properties 53 F. T -matrix 53 G. Cumulant expansion 54 H. Local vertex 55 XII. Conclusion 55 XIII. Acknowledgements 55 A. Integral notation 56

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