How to Identify Lone Pairs, Van der Waals Gaps, and Metavalent Bonding Using Charge and Pair Density Methods: From Elemental Chalcogens to Lead Chalcogenides and Phase‐Change Materials

Vanishing‐Harmonicity and Phase‐Change Materials

(2021) Jean-Pierre Gaspard   Physica Status Solidi-Rapid Research Letters

Quantum signatures for screening metavalent solids

(2021) Deepesh Giri et al.   JOURNAL OF CHEMICAL PHYSICS

Metavalent Bonding in Crystalline Solids: How Does It Collapse?

(2021) Ludovica Guarneri et al.   ADVANCED MATERIALS

The potential of chemical bonding to design crystallization and vitrification kinetics

(2021) Christoph Persch et al.   Nature Communications

σ-Aromaticity in MoS2 Monolayer

(2020) Maksim Kulichenko et al.   Journal of Physical Chemistry C

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

(2020) Haihang Wang et al.   npj Computational Materials

Chalcogenides by Design: Functionality through Metavalent Bonding and Confinement

(2020) Bart J. Kooi et al.   ADVANCED MATERIALS

Chemical Bonding in Chalcogenides: The Concept of Multicenter Hyperbonding

(2020) Tae Hoon Lee et al.   ADVANCED MATERIALS

The interplay between Peierls distortions and metavalent bonding in IV–VI compounds: comparing GeTe with related monochalcogenides

(2020) Jean-Yves Raty et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Expression and interactions of stereochemically active lone pairs and their relation to structural distortions and thermal conductivity

(2020) Kasper Tolborg et al.   IUCrJ

Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment

(2020) Eric B. Isaacs et al.   Journal of Physical Chemistry Letters

Local structure of [(GeTe)2/(Sb2Te3)m]n super-lattices by x-ray absorption spectroscopy

(2020) F d’Acapito et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Metavalent Bonding in Solids: Characteristic Representatives, Their Properties, and Design Options

(2020) Yudong Cheng et al.   Physica Status Solidi-Rapid Research Letters

SSC 2018: Kolobov AV: Chalcogenide van der Waals superlattices: a case example of interfacial phase-change memory

(2019) Yuta Saito et al.   PURE AND APPLIED CHEMISTRY

Understanding the Structure and Properties of Sesqui‐Chalcogenides (i.e., V 2 VI 3 or Pn 2 Ch 3 (Pn = Pnictogen, Ch = Chalcogen) Compounds) from a Bonding Perspective

(2019) Yudong Cheng et al.   ADVANCED MATERIALS

The Origin of Optical Contrast in Sb 2 Te 3 ‐Based Phase‐Change Materials

(2019) Jose C. Martinez et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Charge-Shift Bonding: A New and Unique Form of Bonding

(2019) Sason Shaik et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Investigating Bond Rupture in Resonantly Bonded Solids by Field Evaporation of Carbon Nanotubes

(2019) Mohit Raghuwanshi et al.   NANO LETTERS

2D or Not 2D: Strain Tuning in Weakly Coupled Heterostructures

(2018) Ruining Wang et al.   ADVANCED FUNCTIONAL MATERIALS

Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding

(2018) Min Zhu et al.   ADVANCED MATERIALS

Thermoelectric Performance of IV-VI Compounds with Octahedral-Like Coordination: A Chemical-Bonding Perspective

(2018) Matteo Cagnoni et al.   ADVANCED MATERIALS

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

(2018) Seho Yi et al.   INORGANIC CHEMISTRY

Monatomic phase change memory

(2018) Martin Salinga et al.   NATURE MATERIALS

Impact of Stoichiometry on the Structure of van der Waals Layered GeTe/Sb2 Te3 Superlattices Used in Interfacial Phase-Change Memory (iPCM) Devices

(2018) Philippe Kowalczyk et al.   Small

Correlated local dipoles in PbTe

(2018) Boris Sangiorgio et al.   PHYSICAL REVIEW MATERIALS

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

(2018) Matthias Wuttig et al.   ADVANCED MATERIALS

A Quantum-Mechanical Map for Bonding and Properties in Solids

(2018) Jean-Yves Raty et al.   ADVANCED MATERIALS

Phase-change materials for non-volatile memory devices: from technological challenges to materials science issues

(2017) Pierre Noé et al.   SEMICONDUCTOR SCIENCE AND TECHNOLOGY

Modulation of van der Waals and classical epitaxy induced by strain at the Si step edges in GeSbTe alloys

(2017) Eugenio Zallo et al.   Scientific Reports

Intermixing during Epitaxial Growth of van der Waals Bonded Nominal GeTe/Sb2Te3 Superlattices

(2016) Ruining Wang et al.   CRYSTAL GROWTH & DESIGN

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Resonant bonding leads to low lattice thermal conductivity

(2014) Sangyeop Lee et al.   Nature Communications

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Lone pair electrons minimize lattice thermal conductivity

(2012) Michele D. Nielsen et al.   Energy & Environmental Science

Anisotropy of the carrier effective masses in bulkα-PbO

(2012) J. Berashevich et al.   EPL

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

(2011) Aron Walsh et al.   CHEMICAL SOCIETY REVIEWS

Vacancy or not: An insight on the intrinsic vacancies in rocksalt-structured GeSbTe alloys from ab initio calculations

(2011) J. Zhou et al.   EPL

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial phase-change memory

(2011) R. E. Simpson et al.   Nature Nanotechnology

Intrinsic complexity of the melt-quenched amorphous Ge2Sb2Te5memory alloy

(2011) M. Krbal et al.   PHYSICAL REVIEW B

Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5from density functional calculations

(2011) J. Akola et al.   PHYSICAL REVIEW B

Beyond the bond

(2010) Philip Ball   NATURE

Bonding origin of optical contrast in phase-change memory materials

(2010) B. Huang et al.   PHYSICAL REVIEW B

Signature of Tetrahedral Ge in the Raman Spectrum of Amorphous Phase-Change Materials

(2010) Riccardo Mazzarello et al.   PHYSICAL REVIEW LETTERS

Entropically Stabilized Local Dipole Formation in Lead Chalcogenides

(2010) E. S. Bozin et al.   SCIENCE

Amorphous structure and electronic properties of the Ge1Sb2Te4 phase change material

(2009) Jean-Yves Raty et al.   SOLID STATE SCIENCES

Resonant bonding in crystalline phase-change materials

(2008) Kostiantyn Shportko et al.   NATURE MATERIALS

A map for phase-change materials

(2008) Dominic Lencer et al.   NATURE MATERIALS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS