Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom

Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom

The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated...

Full description

Bibliographic Details
Main Authors:	Zhao, H., Zhang, Feiwu, Guo, X., Zhang, Q., Liu, T.
Format:	Journal Article
Published:	Elsevier Science Limited 2010
Subjects:	Abinitio calculations Electronicstructure Defects
Online Access:	http://hdl.handle.net/20.500.11937/47659

Similar Items

Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
by: Cheng, Z., et al.
Published: (2013)

Microwave-assisted synthesis, characterization and photoluminescence of shuttle-like BaMoO4 microstructure
by: Phuruangrat Anukorn, et al.
Published: (2015-09-01)

Defect properties of albite: a combined empirical potential and density functional theory study
by: Lowitzer, S., et al.
Published: (2008)

Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation
by: Cheng, Z., et al.
Published: (2012)

Thermal conductivity of silicon doped by phosphorus: ab initio study
by: Andriyevsky B., et al.
Published: (2018-03-01)

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys
by: Chelli S., et al.
Published: (2015-12-01)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)

Ab-<i>initio</i> Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite
by: Cengiz SOYKAN
Published: (2017-12-01)

Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics
by: Jakse, Noel, et al.
Published: (2013)

Paramagnetic Intrinsic Defects in Polycrystalline Large-Area 2D MoS2 Films Grown on SiO2 by Mo Sulfurization
by: A. Stesmans, et al.
Published: (2017-04-01)

Multi-functional magnesium alloys containing interstitial oxygen atoms
by: Kang, H., et al.
Published: (2016)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure
by: Berrahal Mokhtar, et al.
Published: (2015-12-01)

Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level
by: Prencipe, M., et al.
Published: (2014)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

Accurate ab Initio Spin Densities
by: Boguslawski, Katharina, et al.
Published: (2012)

Discovering chemistry with an ab initio nanoreactor
by: Wang, Lee-Ping, et al.
Published: (2014)

Ab initio structure determination of n-diamond
by: Li, Da, et al.
Published: (2015)

A Case Study: Software Defect Root Causes
by: Bergmane Laila, et al.
Published: (2017-12-01)

Conduction disorders in continuous versus interrupted suturing technique in ventricular septal defect surgical repair
by: Maziar Gholampour-Dehaki, et al.
Published: (2016-01-01)

Anatomy of the ventricular septal defect in congenital heart defects: a random association?
by: Meriem Mostefa-Kara, et al.
Published: (2018-07-01)

A fabric defect detection algorithm via context-based local texture saliency analysis
by: Zhoufeng, Liu, et al.
Published: (2015)

Latest developments in latent defects insurance
by: R., Keeling
Published: (1993)

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite
by: Críspulo Enrique Deluque-Toro, et al.
Published: (2018-04-01)

An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations
by: Ibon Alkorta, et al.
Published: (2018-09-01)

Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics
by: C. C. Dharmawardhana, et al.
Published: (2013-07-01)

Ab-initio study of dynamical properties of two dimensional MoS2 under strain
by: Himadri Soni, et al.
Published: (2015-10-01)

Use Of Pulsed IR Thermography For Determination Of Size And Depth Of Subsurface Defect Taking Into Account The Shape Of Its Cross-Section Area
by: Wysocka-Fotek O., et al.
Published: (2015-06-01)

Root cause analysis of surface and internal defects of micro‐alloyed S355 heavy plates
by: Spyros A., Papaefthymiou
Published: (2013)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

AUGUSTUS: ab initio prediction of alternative transcripts
by: Stanke, Mario, et al.
Published: (2006)

The Energy Computation Paradox and ab initio Protein Folding
by: Faver, John C., et al.
Published: (2011)

Ab Initio prediction of mycobacteriophages protein structure and function
by: Kapadia, Chiraag D, et al.
Published: (2013)

Computational methods for ab initio detection of microRNAs
by: Allmer, Jens, et al.
Published: (2012)

An ab initio study of the polytypism in InP
by: Dacal, Luis C. O., et al.
Published: (2016)

Accurate Ab Initio Calculation of Molecular Constants
by: Kotochigova, S., et al.
Published: (1998)

Ab Initio Coordination Chemistry for Nickel Chelation Motifs
by: Jesu Jaya Sudan, R., et al.
Published: (2015)