Exploring Chemical Bonding in Phase-Change Materials with Orbital-Based Indicators

Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes

(2018) Andrij Vasylenko et al.   ACS Nano

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

Chemical Principles of Topological Semimetals

(2018) Leslie M. Schoop et al.   CHEMISTRY OF MATERIALS

Insights into the Charge-Transfer Stabilization of Heterostructure Components with Unstable Bulk Analogs

(2018) Marco Esters et al.   CHEMISTRY OF MATERIALS

Genesis and Effects of Swapping Bilayers in Hexagonal GeSb2Te4

(2018) Jiang-Jing Wang et al.   CHEMISTRY OF MATERIALS

Insights into exfoliation possibility of MAX phases to MXenes

(2018) Mohammad Khazaei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2018) Simon Steinberg et al.   Crystals

Controlled Crystal Growth of Indium Selenide, In2Se3, and the Crystal Structures of α-In2Se3

(2018) Michael Küpers et al.   INORGANIC CHEMISTRY

Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes

(2018) Wan-Lu Li et al.   INORGANIC CHEMISTRY

Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential

(2018) Felix C. Mocanu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

(2018) Lili Xi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

(2018) Matthias Wuttig et al.   ADVANCED MATERIALS

Revisiting the Si–Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques

(2017) Kai C. Göbgen et al.   INORGANIC CHEMISTRY

Automated first-principles mapping for phase-change materials

(2017) Marc Esser et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Colloidal Monolayer β-In2Se3 Nanosheets with High Photoresponsivity

(2017) Guilherme Almeida et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writing

(2017) Feng Rao et al.   SCIENCE

Facile Synthesis of γ-In2 Se3 Nanoflowers toward High Performance Self-Powered Broadband γ-In2 Se3 /Si Heterojunction Photodiode

(2017) Shuo Chen et al.   Small

Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches

(2017) Jamie M. Wynn et al.   PHYSICAL REVIEW MATERIALS

Homo Citansand Carbon Allotropes: For an Ethics of Citation

(2016) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thinking Like a Chemist: Intuition in Thermoelectric Materials

(2016) Wolfgang G. Zeier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Element-resolved atomic structure imaging of rocksalt Ge2Sb2Te5 phase-change material

(2016) Bin Zhang et al.   APPLIED PHYSICS LETTERS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Understanding the Shape of GeTe Nanocrystals from First Principles

(2016) Philipp M. Konze et al.   CHEMISTRY OF MATERIALS

Search for the Mysterious SiTe—An Examination of the Binary Si–Te System Using First-Principles-Based Methods

(2016) Simon Steinberg 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

Atomic stacking and van-der-Waals bonding in GeTe–Sb2Te3 superlattices

(2016) Jamo Momand et al.   JOURNAL OF MATERIALS RESEARCH

Metastable Layered Cobalt Chalcogenides from Topochemical Deintercalation

(2016) Xiuquan Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Increased Back-Bonding Explains Step-Edge Reactivity and Particle Size Effect for CO Activation on Ru Nanoparticles

(2016) Lucas Foppa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Microscopic Complexity in Phase-Change Materials and its Role for Applications

(2015) Volker L. Deringer et al.   ADVANCED FUNCTIONAL MATERIALS

Density-functional theory guided advances in phase-change materials and memories

(2015) Wei Zhang et al.   MRS BULLETIN

Interface formation of two- and three-dimensionally bonded materials in the case of GeTe–Sb2Te3 superlattices

(2015) Jamo Momand et al.   Nanoscale

Orbital mixing in solids as a descriptor for materials mapping

(2015) Marc Esser et al.   SOLID STATE COMMUNICATIONS

Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials

(2015) Volker L. Deringer et al.   Chemical Science

A chemical link between Ge–Sb–Te and In–Sb–Te phase-change materials

(2015) Volker L. Deringer et al.   Journal of Materials Chemistry C

Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

(2014) Leeor Kronik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bonding Nature of Local Structural Motifs in Amorphous GeTe

(2014) Volker L. Deringer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Covalency of hydrogen bonds in solids revisited

(2014) Volker L. Deringer et al.   CHEMICAL COMMUNICATIONS

Origin of the High Performance in GeTe-Based Thermoelectric Materials upon Bi2Te3 Doping

(2014) Di Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phase change materials and phase change memory

(2014) Simone Raoux et al.   MRS BULLETIN

An optoelectronic framework enabled by low-dimensional phase-change films

(2014) Peiman Hosseini et al.   NATURE

First-principles study of magnetic interactions in3dtransition metal-doped phase-change materials

(2014) T. Fukushima et al.   PHYSICAL REVIEW B

Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid

(2014) D. Zherebetskyy et al.   SCIENCE

Extraordinary Photoresponse in Two-Dimensional In2Se3 Nanosheets

(2013) Robin B. Jacobs-Gedrim et al.   ACS Nano

Sb2Se3-Sensitized Inorganic-Organic Heterojunction Solar Cells Fabricated Using a Single-Source Precursor

(2013) Yong Chan Choi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Confined Crystals of the Smallest Phase-Change Material

(2013) Cristina E. Giusca et al.   NANO LETTERS

First-principles study of the amorphous In3SbTe2phase change compound

(2013) Jan H. Los et al.   PHYSICAL REVIEW B

Disorder and Transport Properties of In3SbTe2- an X-ray, Neutron and Electron Diffraction Study

(2013) Thorsten Schröder et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Magnetic Properties of Crystalline and Amorphous Phase-Change Materials Doped with 3dImpurities

(2012) Wei Zhang et al.   ADVANCED MATERIALS

DFT-Chemical Pressure Analysis: Visualizing the Role of Atomic Size in Shaping the Structures of Inorganic Materials

(2012) Daniel C. Fredrickson   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Amorphous structures of Ge/Sb/Te alloys: Density functional simulations

(2012) J. Akola et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies ofN,N-dimethylbiguanidinium bis(hydrogensquarate)

(2011) Mihaela-Diana Şerb et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

From metastable to stable modifications—in situ Laue diffraction investigation of diffusion processes during the phase transitions of (GeTe)nSb2Te3(6 < n < 15) crystals

(2011) Matthias N. Schneider et al.   CHEMICAL COMMUNICATIONS

Real Structure and Thermoelectric Properties of GeTe-Rich Germanium Antimony Tellurides

(2011) Tobias Rosenthal et al.   CHEMISTRY OF MATERIALS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering

(2011) Jakoah Brgoch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

From local structure to nanosecond recrystallization dynamics in AgInSbTe phase-change materials

(2011) Toshiyuki Matsunaga et al.   NATURE MATERIALS

Interfacial phase-change memory

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

T-Carbon: A Novel Carbon Allotrope

(2011) Xian-Lei Sheng et al.   PHYSICAL REVIEW LETTERS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ambiguities in the structure determination of antimony tellurides arising from almost homometric structure models and stacking disorder

(2010) Matthias N. Schneider et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

From phase-change materials to thermoelectrics?

(2010) Matthias N. Schneider et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Scanning tunneling microscopy and spectroscopy of the phase change alloy Ge1Sb2Te4

(2009) D. Subramaniam et al.   APPLIED PHYSICS LETTERS

Phase Change Materials and Their Application to Nonvolatile Memories

(2009) Simone Raoux et al.   CHEMICAL REVIEWS

A Bonding Quandary-or-A Demonstration of the Fact That Scientists Are Not Born With Logic

(2009) Santiago Alvarez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Nature of Atomic Bonding and Atomic Structure in the Phase-ChangeGe2Sb2Te5Glass

(2009) M. Xu et al.   PHYSICAL REVIEW LETTERS

A map for phase-change materials

(2008) Dominic Lencer et al.   NATURE MATERIALS