4.3 Article

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

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 Materials Science, Ceramics

Cyclic oxidation of Ti3Al-based materials

I. Cvijovic-Alagic et al.

CERAMICS INTERNATIONAL (2019)

Article Chemistry, Multidisciplinary

Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

Jelena Zagorac et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2018)

Article Materials Science, Multidisciplinary

NOMAD: The FAIR concept for big data-driven materials science

Claudia Draxl et al.

MRS BULLETIN (2018)

Article Chemistry, Physical

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

Michael Sluydts et al.

CHEMISTRY OF MATERIALS (2017)

Article Chemistry, Inorganic & Nuclear

Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures

Jelena Lukovic et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2017)

Article Chemistry, Multidisciplinary

Structure prediction of aluminum nitride combining data mining and quantum mechanics

J. Zagorac et al.

CRYSTENGCOMM (2017)

Article Materials Science, Ceramics

BiFeO3 perovskites: A multidisciplinary approach to multiferroics

Maria Cebela et al.

CERAMICS INTERNATIONAL (2017)

Review Chemistry, Multidisciplinary

Computational materials design of crystalline solids

Keith T. Butler et al.

CHEMICAL SOCIETY REVIEWS (2016)

Article Chemistry, Physical

Electron Counting and a Large Family of Two-Dimensional Semiconductors

Mao-sheng Miao et al.

CHEMISTRY OF MATERIALS (2016)

Article Chemistry, Physical

Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

Martin Mayo et al.

CHEMISTRY OF MATERIALS (2016)

Article Chemistry, Inorganic & Nuclear

Pb2MnTeO6 Double Perovskite: An Antipolar Anti-ferromagnet

Maria Retuerto et al.

INORGANIC CHEMISTRY (2016)

Article Materials Science, Multidisciplinary

Electronic and optical properties of defect CdIn2Te4 chalcopyrite semiconductor: A first principle approach

S. Mishra et al.

MATERIALS CHEMISTRY AND PHYSICS (2016)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database

Colin R. Groom et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Materials Science, Multidisciplinary

Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs

J. Buckeridge et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach

Su-Hyun Yoo et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Quantification of site disorder and its role on spin polarization in the nearly half-metallic Heusler alloy NiFeMnSn

M. D. Mukadam et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Hydrogen sulfide at high pressure: Change in stoichiometry

Alexander F. Goncharov et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Magnetism and deformation of epitaxial Pd and Rh thin films

Tomas Kana et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Ab initio thermodynamics investigation of titanium hydrides

P. A. T. Olsson et al.

COMPUTATIONAL MATERIALS SCIENCE (2015)

Article Chemistry, Inorganic & Nuclear

Structural and Thermal Properties of Ternary Narrow-Gap Oxide Semiconductor; Wurtzite-Derived β-CuGaO2

Hiraku Nagatani et al.

INORGANIC CHEMISTRY (2015)

Article Chemistry, Inorganic & Nuclear

Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures

Eva Zurek et al.

INORGANIC CHEMISTRY (2015)

Article Chemistry, Physical

Piezo-optic tensor of crystals from quantum-mechanical calculations

A. Erba et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Physics, Condensed Matter

Computational searches for iron oxides at high pressures

Gihan L. Weerasinghe et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2015)

Article Chemistry, Inorganic & Nuclear

Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures

Hyewon Lee et al.

JOURNAL OF SOLID STATE CHEMISTRY (2015)

Article Physics, Condensed Matter

A ternary Ni-Al-W EAM potential for Ni-based single crystal superalloys

Qin-Na Fan et al.

PHYSICA B-CONDENSED MATTER (2015)

Article Multidisciplinary Sciences

Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures

Matthew J. Lyle et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)

Article Materials Science, Multidisciplinary

Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

Kevin M. Schmidt et al.

JOURNAL OF MATERIALS CHEMISTRY C (2015)

Article Crystallography

Atomistic modeling of diffuse scattering in cubic PbZrO3

M. Pasciak et al.

PHASE TRANSITIONS (2015)

Article Chemistry, Multidisciplinary

Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

Stephan Schoenecker et al.

RSC ADVANCES (2015)

Article Chemistry, Multidisciplinary

Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr-Pb-S System

Shiqiang Hao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

Wurtzite CuGaO2: A New Direct and Narrow Band Gap Oxide Semiconductor Applicable as a Solar Cell Absorber

Takahisa Omata et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Inorganic & Nuclear

How can Databases assist with the Prediction of Chemical Compounds?

J. Christian Schoen

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2014)

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)

Review Chemistry, Physical

The high-throughput highway to computational materials design

Stefano Curtarolo et al.

NATURE MATERIALS (2013)

Article Materials Science, Multidisciplinary

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

Stefano Curtarolo et al.

COMPUTATIONAL MATERIALS SCIENCE (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, Physical

Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

Geoffroy Hautier et al.

CHEMISTRY OF MATERIALS (2010)

Article Materials Science, Multidisciplinary

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

C. Ortiz et al.

COMPUTATIONAL MATERIALS SCIENCE (2009)

Article Materials Science, Multidisciplinary

Structure prediction based on ab initio simulated annealing for boron nitride

K. Doll et al.

PHYSICAL REVIEW B (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, Physical

Ab initio investigation of structure and cohesive energy of crystalline urea

B. Civalleri et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Multidisciplinary

CRYSTMET: a database of the structures and powder patterns of metals and intermetallics

PS White et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)

Article Chemistry, Multidisciplinary

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

A Belsky et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)

Article Biochemistry & Molecular Biology

The Protein Data Bank

HM Berman et al.

NUCLEIC ACIDS RESEARCH (2000)