Computational Discovery of New Feasible Crystal Structures in Ce<sub>3</sub>O<sub>3</sub>N

Computational Discovery of New Feasible Crystal Structures in Ce<sub>3</sub>O<sub>3</sub>N

Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce<sub>3</sub>O<sub>3</sub>N compound, combining global search (GS) and data mining (DM) methods. Employing em...

Full description

Bibliographic Details
Main Authors:	Jelena Zagorac, Johann Christian Schön, Branko Matović, Milan Pejić, Marija Prekajski Đorđević, Dejan Zagorac
Format:	Article
Language:	English
Published:	MDPI AG 2023-05-01
Series:	Crystals
Subjects:	oxynitrides global optimization data mining <i>ab initio</i>
Online Access:	https://www.mdpi.com/2073-4352/13/5/774

Similar Items

Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials
by: Dejan Zagorac, et al.
Published: (2022-05-01)

Crystal Structure Prediction of the Novel Cr<sub>2</sub>SiN<sub>4</sub> Compound via Global Optimization, Data Mining, and the PCAE Method
by: Tamara Škundrić, et al.
Published: (2021-07-01)

Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach
by: Jelena Zagorac, et al.
Published: (2022-12-01)

A Comparative Study of Electron Radiation Responses of Pu<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> and La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>: An <i>ab</i><i>initio</i> Molecular Dynamics Study
by: Shounuo Zhang, et al.
Published: (2021-03-01)

First-Principle Study of Ca<sub>3</sub>Y<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub> Garnet: Dynamical, Elastic Properties and Stability under Pressure
by: Alfonso Muñoz, et al.
Published: (2022-12-01)

Twin Domain Structure in Magnetically Doped Bi<sub>2</sub>Se<sub>3</sub> Topological Insulator
by: Jakub Šebesta, et al.
Published: (2020-10-01)

Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate
by: Alberto Debernardi
Published: (2015-08-01)

Identification of promising chemical systems for the synthesis of new materials structure types: An ab initio minimization data mining approach
by: Dejan Zagorac, et al.
Published: (2013-03-01)

Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO<sub>2</sub> Surfaces
by: Dušica Jovanović, et al.
Published: (2023-09-01)

Tetrahydrofuran (THF)-Mediated Structure of THF·(H<sub>2</sub>O)<i><sub>n</sub></i><sub>=1–10</sub>: A Computational Study on the Formation of the THF Hydrate
by: Jinxiang Liu, et al.
Published: (2019-01-01)

Structural, Mechanical, Electronic, Optical, and Thermodynamic Properties of New Oxychalcogenide A<sub>2</sub>O<sub>2</sub>B<sub>2</sub>Se<sub>3</sub> (A = Sr, Ba; B = Bi, Sb) Compounds: A First-Principles Study
by: Abdulrahman Mallah, et al.
Published: (2023-01-01)

The B<sub>2</sub> Structural Motif as a Tool for Modulating Ring Currents in Monocyclic Li Clusters
by: Slađana Đorđević, et al.
Published: (2021-09-01)

New Insights into the Crystal Chemistry of Elpidite, Na<sub>2</sub>Zr[Si<sub>6</sub>O<sub>15</sub>]·3H<sub>2</sub>O and (Na<sub>1+Y</sub>Ca<sub>x</sub>□<sub>1−X−Y</sub>)<sub>Σ=2</sub>Zr[Si<sub>6</sub>O<sub>15</sub>]·(3−X)H<sub>2</sub>O, and Ab Initio Modeling of IR Spectra
by: Alexander Bogdanov, et al.
Published: (2021-04-01)

Effect of the Free Volume on the Electronic Structure of Cu<sub>70</sub>Zr<sub>30</sub> Metallic Glasses
by: Simon Evertz, et al.
Published: (2020-10-01)

Ab Initio Molecular Dynamics Study of Electron Excitation Effects on UO<sub>2</sub> and U<sub>3</sub>Si
by: Ruoyan Jin, et al.
Published: (2023-10-01)

Ab Initio Modeling of CuGa<sub>1−x</sub>In<sub>x</sub>S<sub>2</sub>, CuGaS<sub>2(1−x)</sub>Se<sub>2x</sub> and Ag<sub>1−x</sub>Cu<sub>x</sub>GaS<sub>2</sub> Chalcopyrite Solid Solutions for Photovoltaic Applications
by: Jurij Grechenkov, et al.
Published: (2023-06-01)

Features of the Crystal Structure and Magnetic Characteristics of the Solid Solutions Ni<sub>1–x</sub>M<sub>x</sub>MnSb (M = Fe, Co) Systems
by: G. S. Rymski, et al.
Published: (2023-01-01)

Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH<sub>3−n</sub>(CN)<sub>n</sub>X∙∙∙NMe<sub>3</sub>, (n = 0–3; X = H, Cl, Br, I)
by: Rubén D. Parra, et al.
Published: (2022-09-01)

Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe<sub>3</sub>Al
by: Martin Friák, et al.
Published: (2020-10-01)

IBIL Measurement and Optical Simulation of the D<sub>I</sub> Center in 4H-SiC
by: Wenli Jiang, et al.
Published: (2023-04-01)

Luminescence from Si-Implanted SiO<sub>2</sub>-Si<sub>3</sub>N<sub>4</sub> Nano Bi-Layers for Electrophotonic Integrated Si Light Sources
by: Alfredo A. González-Fernández, et al.
Published: (2019-02-01)

Effects of Film Thickness of ALD-Deposited Al<sub>2</sub>O<sub>3</sub>, ZrO<sub>2</sub> and HfO<sub>2</sub> Nano-Layers on the Corrosion Resistance of Ti(N,O)-Coated Stainless Steel
by: Mihaela Dinu, et al.
Published: (2023-02-01)

Effect of Water and Formic Acid on <sup>·</sup>OH + CH<sub>4</sub> Reaction: An <i>Ab Initio</i>/DFT Study
by: Mohamad Akbar Ali, et al.
Published: (2022-01-01)

Computational study quantum-mechanical interaction of molecular hydrogen [H<sub>2</sub>] with the ZnO<sub>4</sub> (1.4-benzenedicarboxylate)<sub>3</sub> [MOF-5]
by: Fernando Javier Torres, et al.
Published: (2009-04-01)

The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe<sub>3</sub>Al
by: Martin Friák, et al.
Published: (2021-08-01)

Tendencies in ABO<sub>3</sub> Perovskite and SrF<sub>2</sub>, BaF<sub>2</sub> and CaF<sub>2</sub> Bulk and Surface <i>F</i>-Center Ab Initio Computations at High Symmetry Cubic Structure
by: Roberts I. Eglitis, et al.
Published: (2021-10-01)

<b>Synthesis and characterization of a heptadentate (N<sub>4</sub>O<sub>3</sub>) Schiff base ligand and associated La(III), Sm(III) and Gd(III) complexes, and a theoretical study</b>
by: Sadegh Salehzadeh, et al.
Published: (2010-04-01)

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
by: Panpan Wang, et al.
Published: (2021-11-01)

Comparative Hybrid Hartree-Fock-DFT Calculations of WO<sub>2</sub>-Terminated Cubic WO<sub>3</sub> as Well as SrTiO<sub>3</sub>, BaTiO<sub>3</sub>, PbTiO<sub>3</sub> and CaTiO<sub>3</sub> (001) Surfaces
by: R. I. Eglitis, et al.
Published: (2021-04-01)

Topological Phase Transitions Driven by Sn Doping in (Mn<sub>1−x</sub>Sn<sub>x</sub>)Bi<sub>2</sub>Te<sub>4</sub>
by: Artem V. Tarasov, et al.
Published: (2023-02-01)

Exploring Epitaxial Structures for Electrically Pumped Perovskite Lasers: A Study of CsPb(Br,I)<sub>3</sub> Based on the <i>Ab Initio</i> Bethe–Salpeter Equation
by: Małgorzata Wierzbowska, et al.
Published: (2024-01-01)

Magnetic Anisotropy Tailoring by <i>5d</i>-Doping in (Fe,Co)<sub>5</sub>SiB<sub>2</sub> Alloys
by: Diana Benea
Published: (2023-12-01)

The Effect of Hydrogen on the Stress-Strain Response in Fe<sub>3</sub>Al: An ab initio Molecular-Dynamics Study
by: Petr Šesták, et al.
Published: (2021-07-01)

Temperature-Dependent Raman Spectroscopic Study of the Double Molybdate KBi(MoO<sub>4</sub>)<sub>2</sub>
by: Min Wang, et al.
Published: (2020-11-01)

Theoretical Investigation on Molecular Structure and Electronic Properties of B<sub>x</sub>Li<sub>y</sub> Cluster for Lithium-Ion Batteries with Quantum ESPRESSO Program
by: Mustafa Ali Çipiloğlu, et al.
Published: (2020-07-01)

The <sup>1</sup>S<sub>0</sub> Pairing Gap in Neutron Matter
by: Stefano Gandolfi, et al.
Published: (2022-02-01)

Comparative Ab Initio Calculations of ReO<sub>3</sub>, SrZrO<sub>3</sub>, BaZrO<sub>3</sub>, PbZrO<sub>3</sub> and CaZrO<sub>3</sub> (001) Surfaces
by: Roberts I. Eglitis, et al.
Published: (2020-08-01)

Morphological, Structural and Hydrogen Storage Properties of LaCrO<sub>3</sub> Perovskite-Type Oxides
by: Mohamed Amine Lahlou Nabil, et al.
Published: (2022-02-01)

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al<sub>3</sub>Sc
by: Ankit Gupta, et al.
Published: (2021-04-01)

Magnetic Properties of the Fe<sub>2</sub>B Alloy Doped with Transition Metal Elements
by: Diana Benea, et al.
Published: (2023-04-01)