BaSn3: A Superconductor at the Border of Zintl Phases and Intermetallic Compounds. Real-Space Analysis of Band Structures

1997 ◽  
Vol 36 (23) ◽  
pp. 2683-2686 ◽  
Author(s):  
Thomas F. Fässler ◽  
Christian Kronseder
Keyword(s):  
Intermetallic Compounds ◽  
Real Space ◽  
Zintl Phases ◽  
Band Structures ◽  
Space Analysis

Lone Pair Interactions in Zintl Phases and Intermetallic Compounds: Influence on Electronic Properties in Stannides and Plumbides

1998 ◽  
Vol 547 ◽  
Author(s):  
Thomas F. Fässler
Keyword(s):  
Intermetallic Compounds ◽  
Chemical Bond ◽  
Tight Binding ◽  
Lone Pair ◽  
Real Space ◽  
Localized States ◽  
Zintl Phases ◽  
Electron Pairs ◽  
Lone Pairs ◽  
Lone Pair Interactions

AbstractThe phases K6Sn23Bi2, K6Sn25, NaSn5, BaSn3, BaSn5, and K5Pb24 depict the structural transition from Zintl phases with localized chemical bonds to typical intermetallic compounds which may even have superconducting properties. The question of the nature of the chemical bond in these compounds is studied with the help of quantum mechanical calculations. Tight binding band structure calculations and real space representations using the Electron Localization Function (ELF) show that free electron pairs play a crucial role for the description of the chemical bond in polar intermetallic compounds. Interactions between lone pairs have a dominant influence on the electronic structures. The coincident appearance of quasi-molecular localized states in form of lone pairs and disperse delocalized bands at the Fermi level EF is discussed with respect to a ‘chemical view’ of the superconductivity observed for BaSn3, BaSn5, and K5Pb24.

NanoPDF64: software package for theoretical calculation and quantitative real-space analysis of powder diffraction data of nanocrystals

2017 ◽  
Vol 50 (6) ◽  
pp. 1821-1829 ◽  
Author(s):  
Kazimierz Skrobas ◽  
Svitlana Stelmakh ◽  
Stanislaw Gierlotka ◽  
Bogdan F. Palosz
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Analytical Formula ◽  
Real Space ◽  
Distribution Functions ◽  
Powder Diffraction Data ◽  
Space Analysis ◽  
Atomic Vibrations ◽  
Hexagonal Close Packed Structure ◽  
Diffraction Patterns

NanoPDF64is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real-space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e.the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functionsG(r) for the models. ExperimentalG(r)s may be quantitatively analyzed by least-squares fitting with an analytical formula.

Cylindrical Domains of Block Copolymers Developed via Ordering under Moving Temperature Gradient: Real-Space Analysis

2008 ◽  
Vol 41 (22) ◽  
pp. 8789-8799 ◽  
Author(s):  
Kazuki Mita ◽  
Mikihito Takenaka ◽  
Hirokazu Hasegawa ◽  
Takeji Hashimoto
Keyword(s):  
Block Copolymers ◽  
Temperature Gradient ◽  
Real Space ◽  
Space Analysis ◽  
Cylindrical Domains

scholarly journals Non-local real-space analysis of chiral optical signals

2016 ◽  
Vol 7 (11) ◽  
pp. 6824-6831 ◽  
Author(s):  
Jérémy R. Rouxel ◽  
Vladimir Y. Chernyak ◽  
Shaul Mukamel
Keyword(s):  
Circular Dichroism ◽  
Real Space ◽  
Local Response ◽  
Optical Signals ◽  
Space Analysis ◽  
Non Local ◽  
Circular Dichroïsm

A spatially non-local response tensor description of linear chiral signals such as circular dichroism is developed.

Real-Space Analysis

2021 ◽  
pp. 223-254
Author(s):  
Andreas Michels
Keyword(s):  
Experimental Data ◽  
Correlation Function ◽  
Cross Section ◽  
Correlation Length ◽  
Permanent Magnets ◽  
Real Space ◽  
Space Analysis ◽  
The Subject ◽  
Cobalt And Nickel

Spin-misalignment correlations in real space are the subject of this chapter. The correlation function and correlation length of the spin-misalignment SANS cross section are introduced, their properties are discussed within the context of micromagnetic theory, and selected experimental data on Nd-Fe-B-based permanent magnets and nanocrystalline elemental soft (Cobalt and Nickel) and hard (Gadolinium and Terbium) magnets are reviewed.

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