Cargando…

Theoretical research on novel orthorhombic tungsten dinitride from first principles calculations

Tungsten nitrides have been intensely studied for technological applications owing to their unique mechanical, chemical, and thermal properties. Combining first-principles calculations with an unbiased structural searching method (CALYPSO), we uncovered a novel orthorhombic structure with a space gr...

Descripción completa

Detalles Bibliográficos
Autores principales:	Li, Qian, Wang, Jianyun, Liu, Hanyu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9078679/ https://www.ncbi.nlm.nih.gov/pubmed/35541837 http://dx.doi.org/10.1039/c8ra01099d

Ejemplares similares

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO(3) (B = Ti & Fe) for high energy applications
por: Rached, Ahmed Azzouz, et al.
Publicado: (2023)

First-principles based theoretical calculations of atomic structures of hydroxyapatite surfaces and their charge states in contact with aqueous solutions
por: Saito, T., et al.
Publicado: (2021)

Boron doping effect on the structural, spectral properties and charge transfer mechanism of orthorhombic tungsten bronze β-SrTa(2)O(6):Eu(3+) phosphor
por: İlhan, Mustafa, et al.
Publicado: (2023)

High thermoelectric performance in metal phosphides MP(2) (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations
por: Kang, Chung-Jin, et al.
Publicado: (2022)

The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation
por: Li, Lin, et al.
Publicado: (2019)

Exploring the ring current of carbon nanotubes by first-principles calculations
por: Ren, Pengju, et al.
Publicado: (2015)

Electronic and optical properties of orthorhombic (CH(3)NH(3))BX(3) (B = Sn, Pb; X = F, Cl, Br, I) perovskites: a first-principles investigation
por: Nations, Sean, et al.
Publicado: (2021)

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations
por: Li, Feng, et al.
Publicado: (2018)

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
por: Liu, Xiankun, et al.
Publicado: (2019)

Anisotropic Mechanical Properties of Orthorhombic SiP(2) Monolayer: A First-Principles Study
por: Hou, Yinlong, et al.
Publicado: (2023)

Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations
por: Liu, Diwen, et al.
Publicado: (2019)

Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure
por: Liu, Yuan, et al.
Publicado: (2018)

Solubility model of metal complex in ionic liquids from first principle calculations
por: Karmakar, Anwesa, et al.
Publicado: (2019)

Metal-Ions Intercalation Mechanism in Layered Anode From First-Principles Calculation
por: Zhang, Junbo, et al.
Publicado: (2021)

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet
por: Li, Zhuo, et al.
Publicado: (2017)

Insight into the electronic and thermodynamic properties of NbSi(2) from first-principles calculations
por: Wang, Shuanglun, et al.
Publicado: (2018)

Retention and diffusion of transmutation H and He atoms in Be(12)Ti: first-principles calculations
por: Zhu, Xiaolu, et al.
Publicado: (2018)

Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf)
por: Zhang, Meiguang, et al.
Publicado: (2016)

Combined first-principles calculations and experimental study on the photocatalytic mechanism of natural dolomite
por: Hou, Xiaomin, et al.
Publicado: (2021)

Atomic and electronic structures of charge-doping VO(2): first-principles calculations
por: Chen, Lanli, et al.
Publicado: (2020)

Electronic structure, elasticity, Debye temperature and anisotropy of cubic WO(3) from first-principles calculation
por: Liu, Xing, et al.
Publicado: (2018)

First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice
por: Hofmann, Oliver T., et al.
Publicado: (2021)

Initial yield of hydrated electron production from water radiolysis based on first-principles calculation
por: Kai, Takeshi, et al.
Publicado: (2023)

The Effect of Y Doping on Monoclinic, Orthorhombic, and Cubic Polymorphs of HfO(2): A First Principles Study
por: Pavoni, Eleonora, et al.
Publicado: (2022)

OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
por: Wu, Zhikun, et al.
Publicado: (2023)

First-principles calculations of electronic structure and optical and elastic properties of the novel ABX(3)-type LaWN(3) perovskite structure
por: Liu, Xing, et al.
Publicado: (2020)

The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations
por: Chan, Shun-Chiao, et al.
Publicado: (2021)

Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles
por: Zhan, Yanyan, et al.
Publicado: (2022)

Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations
por: Nguyen-Thuy, Trang, et al.
Publicado: (2020)

The thermal stability of FAPbBr(3) nanocrystals from temperature-dependent photoluminescence and first-principles calculations
por: Wang, Xiaozhe, et al.
Publicado: (2020)

Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations
por: Nnadiekwe, Chidera C., et al.
Publicado: (2021)

Corrigendum: OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
por: Wu, Zhikun, et al.
Publicado: (2023)

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS(2): A First-Principles Calculation
por: Li, Huili, et al.
Publicado: (2021)

The Role of Zr on Monoclinic and Orthorhombic Hf(x)Zr(y)O(2) Systems: A First-Principles Study
por: Pavoni, Eleonora, et al.
Publicado: (2022)

Synthesis and structure of the medium-pore zeolite PST-35 with two interconnected cages of unusual orthorhombic shape
por: Kemp, Kingsley Christian, et al.
Publicado: (2022)

Comparison of two sequential extraction procedures for tungsten fractionation in the tungsten mining soils
por: Li, Ruiping, et al.
Publicado: (2019)

Tailoring the interfacial surfaces of tungsten and molybdenum tungsten disulfide electrodes for hybrid supercapacitors
por: Alzaid, Meshal, et al.
Publicado: (2023)

A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
por: Shen, Jin-Ni, et al.
Publicado: (2019)

The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations
por: Zhang, Jinquan, et al.
Publicado: (2022)

Effect of temperature on structural, dynamical, and electronic properties of Sc(2)Te(3) from first-principles calculations
por: Zewdie, Getasew Mulualem, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_gra9jh24q8r3j9370m2js5mffm