4.1 Article

Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials

Dejan Zagorac et al.

Summary: We report on a new class of ZnO/ZnS nanomaterials with improved electronic properties based on the wurtzite/sphalerite architecture. The semiconducting properties of these nanomaterials, including different polytypes and the effect of sulfur content on the band gap, have been investigated using theoretical methods.

NANOMATERIALS (2022)

Article Physics, Condensed Matter

Anisotropic lattice thermal conductivity in topological semimetal ZrGeX (X = S, Se, Te): a first-principles study

Yu Zhou et al.

Summary: The phonon transport properties of topological Dirac nodal-line semimetals ZrGeX (X = S, Se, Te) were systematically studied in this work, revealing an obvious anisotropy in lattice thermal conductivities with ZrGeTe exhibiting particularly low thermal conductivity along the c direction. The differences in thermal conductivities among materials may be attributed to the number of scattering channels and the effect of anharmonic, with nanostructures or polycrystalline structures showing potential in reducing thermal conductivity and improving thermoelectric properties.

JOURNAL OF PHYSICS-CONDENSED MATTER (2021)

Article Engineering, Electrical & Electronic

Computational investigation of electronic and optical properties of spinal sulfides Sc2XS4 (X = Zn, Mg and Be) for photovoltaic and solar cell applications

Aijaz Rasool Chaudhry et al.

Summary: Using computational techniques, the cubic structure of spinel sulfides Sc2XS4 (X = Zn, Mg, and Be) was investigated for electronic, structural, and optical properties. The findings suggest that these materials have potential applications in photovoltaic and solar cell technologies due to their electronic and optical characteristics.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2021)

Article Materials Science, Multidisciplinary

First-principle study of electronic, optical and transport properties for (Zn/Cd)Sc2Se4 spinel chalcogenides

Hind Althib et al.

Summary: The spinel chalcogenides Zn/CdSc2Se4 were evaluated for their optoelectronic and transport characteristics using first-principle approach, and were found to have good potential for optoelectronic applications.

BULLETIN OF MATERIALS SCIENCE (2021)

Article Chemistry, Physical

Pressure-Induced Martensitic Phase Transition and Low Lattice Thermal Conductivity of SrClF

Lavanya Kunduru et al.

Summary: In this work, a pressure-induced martensitic phase transition for SrClF is reported, driven by the cooperative displacive nature of M, Cl, and F atoms under pressure.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Inorganic & Nuclear

Nd5OF5Se4 and Sm5OF5Se4: New layered oxide fluoride selenides of the lanthanoids

Dirk D. Zimmermann et al.

Summary: The study presents a new composition for lanthanoid(III) oxide fluoride selenides with different crystal structures and space groups. Both compounds exhibit a layered arrangement with Ln(3+) cations surrounded by coordinating anions, and a design involving mixed occupancy of oxide and fluoride anions for electroneutrality.

SOLID STATE SCIENCES (2021)

Article Multidisciplinary Sciences

Identification of two-dimensional layered dielectrics from first principles

Mehrdad Rostami Osanloo et al.

Summary: This study evaluates the dielectric properties of 32 exfoliable van der Waals (vdW) materials through first principles methods. Among them, LaOBr and LaOCl show the most promising potential as gate dielectrics, motivating further research and application of rare-earth oxyhalides in device technology.

NATURE COMMUNICATIONS (2021)

Article Chemistry, Multidisciplinary

Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds

Dusica Jovanovic et al.

Summary: Recent research investigated the crystal structures of TiO1-xSx solid solutions using an ab initio method, showing novel phase transitions and predicted structures. Electronic properties of mixed TiO1-xSx compounds in crystal form were described for the first time, followed by a detailed study of the structure-property relationship with potential industrial and technological applications.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2021)

Article Crystallography

Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method

Tamara Skundric et al.

Summary: Several studies have shown that the addition of silicon into CrN can enhance its performance as a protective coating. This study investigated possible bulk phases of Cr2SiN4, revealing multiple energetically favorable structures and potential modifications. The research combined global explorations of the energy landscape, data mining, and the Primitive Cell approach for Atom Exchange method to identify promising candidates.

CRYSTALS (2021)

Article Materials Science, Multidisciplinary

Pressure-mediated structural phase transitions and ultrawide indirect-direct bandgaps in novel rare-earth oxyhalides

Wei Li et al.

Summary: The study predicts new trigonal YOBr and monolayered crystals with ultrawide bandgaps and exceptional properties through ab initio simulations. The YOBr crystal undergoes a structural transformation under hydrostatic pressure, accompanied by an indirect-direct band transition. Monolayers of metal oxyhalides MOX have potential applications in UV-electronics and photocatalysis due to remarkable ultraviolet light absorption and appreciable band edges, offering promising ultrawide-bandgap semiconductors for future optoelectronic devices.

JOURNAL OF MATERIALS CHEMISTRY C (2021)

Article Chemistry, Multidisciplinary

Preparing High-Purity Anhydrous ScCl3Molten Salt Using One-Step Rapid Heating Process

Junhui Xiao et al.

APPLIED SCIENCES-BASEL (2020)

Article Chemistry, Physical

Predicting Feasible Modifications of Ce2ON2Using a Combination of Global Optimization and Data Mining

J. Zagorac et al.

JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION (2020)

Article Crystallography

The Structural Dimorphism of Lanthanum Oxide Fluoride Selenide La2OF2Se

Constantin Buyer et al.

CRYSTALS (2019)

Article Chemistry, Multidisciplinary

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

D. Zagorac et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2019)

Article Chemistry, Inorganic & Nuclear

Synthesis, Characterization, and Electrochemistry of Layered Chalcogenides LiCuCh (Ch = Se, Te)

Martin Valldor et al.

INORGANIC CHEMISTRY (2018)

Article Chemistry, Multidisciplinary

Quantum-mechanical condensed matter simulations with CRYSTAL

Roberto Dovesi et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Multidisciplinary

ZnO/ZnS (hetero) structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

Dejan Zagorac et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2018)

Article Chemistry, Inorganic & Nuclear

Two anionically derivatized scandium oxoselenates(TV): ScF[SeO3] and Sc2O2[SeO3]

Stefan Greiner et al.

JOURNAL OF SOLID STATE CHEMISTRY (2017)

Article Materials Science, Ceramics

Nanomaterials - What energy landscapes can tell us

Johann Christian Schoen

PROCESSING AND APPLICATION OF CERAMICS (2015)

Article Chemistry, Multidisciplinary

Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach

Jelena Zagorac et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2014)

Article Chemistry, Inorganic & Nuclear

Structural Phase Transitions on AgCuS Stromeyerite Mineral under Compression

D. Santamaria-Perez et al.

INORGANIC CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

High Performance Multilayer MoS2 Transistors with Scandium Contacts

Saptarshi Das et al.

NANO LETTERS (2013)

Article Materials Science, Multidisciplinary

High-pressure behavior of FeOCl

Maxim Bykov et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Inorganic & Nuclear

Li5OCl3 and Li3OCl: Two Remarkably Different Lithium Oxide Chlorides

Olaf Reckeweg et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2012)

Article Materials Science, Multidisciplinary

Ab initio structure prediction for lead sulfide at standard and elevated pressures

D. Zagorac et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Inorganic & Nuclear

Synthesis and Crystal Structure of the Fluoride-Rich Rubidium Scandium Fluoride Oxosilicate Rb3Sc2F5Si4O10

Marion C. Schaefer et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2011)

Article Chemistry, Physical

Analytical stress tensor and pressure calculations with the CRYSTAL code

K. Doll

MOLECULAR PHYSICS (2010)

Article Nanoscience & Nanotechnology

Influence of various rare-earth oxide additives on microstructure and mechanical properties of silicon nitride based nanocomposites

Peter Tatarko et al.

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (2010)

Article Chemistry, Inorganic & Nuclear

Phase Diagrams and New Crystal Structures Predicted for the LaX3/LaY3 Systems (X, Y = F, Cl, Br, I)

Ilya V. Pentin et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2010)

Article Chemistry, Multidisciplinary

Effects of Doping on Electronic Structure and Correlations in Carbon Peapods

Ling Ge et al.

ACS NANO (2009)

Article Chemistry, Inorganic & Nuclear

A new material for hydrogen storage; ScAl0.8Mg0.2

Martin Sahlberg et al.

JOURNAL OF SOLID STATE CHEMISTRY (2009)

Article Materials Science, Multidisciplinary

Strong magnetoelastic coupling in VOCl: Neutron and synchrotron powder x-ray diffraction study

A. C. Komarek et al.

PHYSICAL REVIEW B (2009)

Article Chemistry, Inorganic & Nuclear

Synthesis and crystal structure of the rubidium scandium telluride RbSc5Te8

Jean-Marie Babo et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2008)

Article Chemistry, Multidisciplinary

The introduction of structure types into the inorganic crystal structure database ICSD

Rudolf Allmann et al.

ACTA CRYSTALLOGRAPHICA SECTION A (2007)

Article Chemistry, Inorganic & Nuclear

La3OCl[AsO3](2): A lanthanum oxide chloride oxoarsenate(III) with a Lone-Pair channel structure

Dong-Hee Kang et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2007)

Article Chemistry, Inorganic & Nuclear

Sc2Te5O13 and Sc2TeO6: The first oxotellurates of scandium

Patrick Hoess et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2007)

Article Chemistry, Physical

Scandium coordination in solid oxides and stabilized zirconia:: 45Sc NMR

Namjun Kim et al.

CHEMISTRY OF MATERIALS (2006)

Article Chemistry, Multidisciplinary

CMPZ -: an algorithm for the efficient comparison of periodic structures

R Hundt et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2006)

Article Crystallography

Scandium(III) oxide bromide, ScOBr

L Jongen et al.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2005)

Article Materials Science, Multidisciplinary

Infrared optical properties of the spin-1/2 quantum magnet TiOCl

G Caimi et al.

PHYSICAL REVIEW B (2004)