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RESEARCH PAPER · Crystals · 2018

Revealing Tendencies in the Electronic Structures of Polar Intermetallic Compounds

Fabian C. Gladisch, Simon Steinberg

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Revealing Tendencies in the Electronic Structures of Polar Intermetallic CompoundsOriginalThe Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds398Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials156Structures, properties, and potential applications of rare earth-noble metal tellurides17Revealing the Nature of Chemical Bonding in an ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Telluride16Compounds with Polar Metallic Bonding0Identifying the Origins of Vacancies in the Crystal Structures of Rock Salt-type Chalcogenide Superconductors12Revisiting the Zintl‒Klemm Concept for ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Tellurides16Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques19Site preference and atomic ordering in the structure of In3Pd5: A theoretical study3Revealing the Bonding Nature in an ALnZnTe3-Type Alkaline-Metal (A) Lanthanide (Ln) Zinc Telluride by Means of Experimental and Quantum-Chemical Techniques13Structural, mechanical and phonons properties of binary intermetallic compound BaSn3 under pressure9Bonding diversity in rock salt-type tellurides: examining the interdependence between chemical bonding and materials properties25Eu2CuSe3 Revisited by Means of Experimental and Quantum‐Chemical Techniques11Flux growth synthesis, single crystal and electronic structure of the new intermetallic compound Pt2Ga17Ta30A Pseudopotential Study of Structural, Mechanical, and Lattice Dynamics Behavior of the Binary Intermetallic Yttrium Tristannide YSn35Sr7N2Sn3: a layered antiperovskite-type nitride stannide containing zigzag chains of Sn4 polyanions5Exploring the frontier between polar intermetallics and Zintl phases for the examples of the prolific ALnTnTe3-type alkali metal (A) lanthanide (Ln) late transition metal (Tn) tellurides7A novel ternary bismuthide, NaMgBi: crystal and electronic structure and electrical properties7Rb 3 Er 4 Cu 5 Te 10 : Exploring the Frontier between Polar Intermetallics and Zintl‐Phases via Experimental and Quantumchemical Approaches11A Critical Review on the Properties of Intermetallic Compounds and Their Application in the Modern Manufacturing81Examination of a Structural Preference in Quaternary Alkali-Metal (A) Rare-Earth (R) Copper Tellurides by Combining Experimental and Quantum-chemical Means11Exploring the Impact of Lone Pairs on the Structural Features of Alkaline‐Earth (A) Transition‐Metal (M,M’) Chalcogenides (Q) AMM'Q322Exploring the subtle factors that control the structural preferences in Cu7Te49Exploring the Interdependence between Electronically Unfavorable Situations and Pressure in a Chalcogenide Superconductor2Influence of Disorder on the Bad Metal Behavior in Polar Amalgams3Development of a Geometric Descriptor for the Strategic Synthesis of Remeika Phases12Revisiting the frontier of the Zintl–Klemm approach for the examples of three Mo2FeB2‐type intermetallics by means of quantumchemical techniques5Optimizing solid electrolytes with 3d transition metal doped Li3YCl6 for Li-ion batteries8Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations37Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel Materials33Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)4Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te24Tellurides as Zintl phases?4Chemical Bonding Trends in Y 2 M 3 Si 5 ( M = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad R 2 M 3 X 5 Intermetallic Family1Tellurides as Zintl phases—to be or not to be?1Synthesis, Crystal Structure, and Electronic Structure of a Binary-Ordered Phase Mn 16 Ge 70Structure and bonding analysis of the polar intermetallic compounds ScZn12 and YZn122Pressure-induced modifications in structural, electronic, elastic, and optical properties of BaPtGe3: A first-principles study using CASTEP0

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  1. The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds

    Crystals · 2018-05-18

    Simon Steinberg, Richard Dronskowski

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  2. Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials

    RSC Advances · 2019-01-01

    Christina Ertural, Simon Steinberg, Richard Dronskowski

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  3. Structures, properties, and potential applications of rare earth-noble metal tellurides

    Journal of Solid State Chemistry · 2019-03-07

    Chris Celania, Anja‐Verena Mudring

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  4. Revealing the Nature of Chemical Bonding in an ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Telluride

    Inorganics · 2019-05-31

    Kai C. Göbgen, Kai S. Fries, Fabian C. Gladisch, Richard Dronskowski, Simon Steinberg

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  5. Compounds with Polar Metallic Bonding

    MDPI eBooks · 2019-07-01

    Constantin Hoch

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  6. Identifying the Origins of Vacancies in the Crystal Structures of Rock Salt-type Chalcogenide Superconductors

    ACS Omega · 2019-09-13

    Jasmin Simons, Simon Steinberg

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  7. Revisiting the Zintl‒Klemm Concept for ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Tellurides

    Crystals · 2020-03-07

    Katharina Eickmeier, Kai S. Fries, Fabian C. Gladisch, Richard Dronskowski, Simon Steinberg

    Read original paper ↗ ·

  8. Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques

    Materials · 2020-05-09

    Sabrina Smid, Simon Steinberg

    Read original paper ↗ ·

  9. Site preference and atomic ordering in the structure of In3Pd5: A theoretical study

    Journal of Solid State Chemistry · 2020-07-11

    Nilanjan Roy, Aurab Chakrabarty, Biplab Koley, Tanusri Saha‐Dasgupta, Partha P. Jana

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  10. Revealing the Bonding Nature in an ALnZnTe3-Type Alkaline-Metal (A) Lanthanide (Ln) Zinc Telluride by Means of Experimental and Quantum-Chemical Techniques

    Crystals · 2020-10-10

    Katharina Eickmeier, Simon Steinberg

    Read original paper ↗ ·

  11. Structural, mechanical and phonons properties of binary intermetallic compound BaSn3 under pressure

    Solid State Communications · 2020-10-13

    A. Guechi, M. Chegaar, Abdelmadjid Bouhemadou, Fahima Arab

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  12. Bonding diversity in rock salt-type tellurides: examining the interdependence between chemical bonding and materials properties

    RSC Advances · 2021-01-01

    Jasmin Simons, Jan Hempelmann, Kai S. Fries, Peter C. Müller, Richard Dronskowski, Simon Steinberg

    Read original paper ↗ ·

  13. Eu2CuSe3 Revisited by Means of Experimental and Quantum‐Chemical Techniques

    European Journal of Inorganic Chemistry · 2021-02-26

    Fabian C. Gladisch, Stefan Maier, Simon Steinberg

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  14. Flux growth synthesis, single crystal and electronic structure of the new intermetallic compound Pt2Ga17Ta3

    Computational Materials Science · 2021-05-19

    Monique Tillard

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  15. A Pseudopotential Study of Structural, Mechanical, and Lattice Dynamics Behavior of the Binary Intermetallic Yttrium Tristannide YSn3

    physica status solidi (b) · 2021-07-03

    Yazid Hedjar, Salima Saib, Alfonso Muñoz, Plácida Rodríguez-Hernández, N. Bouarissa

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  16. Sr7N2Sn3: a layered antiperovskite-type nitride stannide containing zigzag chains of Sn4 polyanions

    Zeitschrift für Naturforschung B · 2021-08-25

    Hisanori Yamane, Simon Steinberg

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  17. Exploring the frontier between polar intermetallics and Zintl phases for the examples of the prolific ALnTnTe3-type alkali metal (A) lanthanide (Ln) late transition metal (Tn) tellurides

    Zeitschrift für Naturforschung B · 2021-09-17

    Katharina Eickmeier, Simon Steinberg

    Read original paper ↗ ·

  18. A novel ternary bismuthide, NaMgBi: crystal and electronic structure and electrical properties

    Zeitschrift für Naturforschung B · 2021-10-07

    Takahiro Yamada, Naoki Matsuo, Masanori Enoki, Hisanori Yamane

    Read original paper ↗ ·

  19. Rb 3 Er 4 Cu 5 Te 10 : Exploring the Frontier between Polar Intermetallics and Zintl‐Phases via Experimental and Quantumchemical Approaches

    European Journal of Inorganic Chemistry · 2021-10-08

    Fabian C. Gladisch, Jan van Leusen, Marco T. Passia, Paul Kögerler, Simon Steinberg

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  20. A Critical Review on the Properties of Intermetallic Compounds and Their Application in the Modern Manufacturing

    Crystal Research and Technology · 2021-12-01

    Amrit Raj Paul, Manidipto Mukherjee, Dilpreet Singh

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  21. Examination of a Structural Preference in Quaternary Alkali-Metal (A) Rare-Earth (R) Copper Tellurides by Combining Experimental and Quantum-chemical Means

    Inorganic Chemistry · 2022-06-06

    Fabian C. Gladisch, Thomas Pippinger, Jens Meyer, Julian Pries, Jens Richter, Simon Steinberg

    Read original paper ↗ ·

  22. Exploring the Impact of Lone Pairs on the Structural Features of Alkaline‐Earth (A) Transition‐Metal (M,M’) Chalcogenides (Q) AMM'Q3

    European Journal of Inorganic Chemistry · 2022-07-24

    Katharina Eickmeier, Ruben Poschkamp, Richard Dronskowski, Simon Steinberg

    Read original paper ↗ ·

  23. Exploring the subtle factors that control the structural preferences in Cu7Te4

    Journal of Physics Condensed Matter · 2022-11-09

    Peter M. Koch, Simon Steinberg

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  24. Exploring the Interdependence between Electronically Unfavorable Situations and Pressure in a Chalcogenide Superconductor

    Inorganics · 2023-01-27

    Kai S. Fries, Simon Steinberg

    Read original paper ↗ ·

  25. Influence of Disorder on the Bad Metal Behavior in Polar Amalgams

    Inorganic Chemistry · 2023-02-23

    Timotheus Hohl, Reinhard Karl Kremer, Stefan G. Ebbinghaus, Saleem Ayaz Khan, J. Minář, Constantin Hoch

    Read original paper ↗ ·

  26. Development of a Geometric Descriptor for the Strategic Synthesis of Remeika Phases

    Chemistry of Materials · 2023-03-09

    Alexis Dominguez Montero, Gregory T. McCandless, Olatunde Oladehin, Ryan Baumbach, Julia Y. Chan

    Read original paper ↗ ·

  27. Revisiting the frontier of the Zintl–Klemm approach for the examples of three Mo2FeB2‐type intermetallics by means of quantumchemical techniques

    Zeitschrift für anorganische und allgemeine Chemie · 2023-07-27

    Simon Steinberg

    Read original paper ↗ ·

  28. Optimizing solid electrolytes with 3d transition metal doped Li3YCl6 for Li-ion batteries

    Journal of Physics D Applied Physics · 2024-01-04

    Tanmoy Paul, Abhik Banerjee, Gour Prasad Das, Biplab Sanyal

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  29. Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations

    Inorganic Chemistry · 2024-05-16

    Peter C. Müller, Nathalie Schmit, Leander Sann, Simon Steinberg, Richard Dronskowski

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  30. Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel Materials

    Chemistry of Materials · 2024-07-09

    Linda S. Reitz, Jan Hempelmann, Peter C. Müller, Richard Dronskowski, Simon Steinberg

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  31. Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)

    Inorganics · 2024-07-12

    Leander Weinelt, Simon Steinberg

    Read original paper ↗ ·

  32. Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te2

    Journal of Physics Condensed Matter · 2024-12-30

    Leander Weinelt, Simon Steinberg

    Read original paper ↗ ·

  33. Tellurides as Zintl phases?

    Journal of Physics Condensed Matter · 2025-06-17

    Simon Steinberg

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  34. Chemical Bonding Trends in Y 2 M 3 Si 5 ( M = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad R 2 M 3 X 5 Intermetallic Family

    Inorganic Chemistry · 2025-10-13

    Giorgio Palla, Linda S. Reitz, Riccardo Freccero, Serena DE NEGRI, Richard Dronskowski

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  35. Tellurides as Zintl phases—to be or not to be?

    Japanese Journal of Applied Physics · 2025-11-17

    Simon Steinberg

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  36. Synthesis, Crystal Structure, and Electronic Structure of a Binary-Ordered Phase Mn 16 Ge 7

    Inorganic Chemistry · 2026-05-11

    Sandip K. Kuila, Siddha S. Sethi, Dibyajyoti Saikia, Manjit Kumar, Partha P. Jana

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  37. Structure and bonding analysis of the polar intermetallic compounds ScZn12 and YZn12

    Journal of Solid State Chemistry · 2026-05-14

    Michael Sannemo Targama, Roman Lucrezi, Ulrich Häußermann

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  38. Pressure-induced modifications in structural, electronic, elastic, and optical properties of BaPtGe3: A first-principles study using CASTEP

    AIP Advances · 2026-10-01

    Nilufer Yesmin Tanisa, Md. Karimul Islam, M. Mizanur Rahman, Shamim Al Mamun, Jannatul Ferdous Mim, Kashfia Akter, Tareque Aziz, Ishrat Jahan, MD Shahrukh Adnan Khan

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