Modelling of neutral vacancies in forsterite mineral

Modelling of neutral vacancies in forsterite mineral

Density functional theory and generalized gradient approximation have been employed to study Mg, Si and O vacancies in the Mg2SiO4 forsterite mineral. Microstructure of defect equilibrium geometries, electronic properties as well as chemical bonding in the region surrounding each one of the vacancie...

Deskribapen osoa

Gorde:

Xehetasun bibliografikoak
Egile nagusia:	Stashans, A. (author)
Formatua:	article
Argitaratua:	2013
Gaiak:	DFT
Sarrera elektronikoa:	http://dspace.utpl.edu.ec/handle/123456789/19164
Etiketak:	Etiketa erantsi Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!

Antzeko izenburuak

DFT calculations of tin dioxide crystals containing heavily-doped fluorine
nork: Stashans, A.
Argitaratua: (2014)

First principles studies of topological defective graphene-based superlattices with H adatoms and C vacancies
nork: Cabrera Loor, Leonel Ángel
Argitaratua: (2024)

Large hole polarons in Sc-doped TiO2 crystals
nork: Stashans, A.
Argitaratua: (2013)

Effects of vanadium impurity on TiO2 properties
nork: Stashans, A.
Argitaratua: (2015)

Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3
nork: Stashans, A.
Argitaratua: (2016)

Physical and chemical properties of a Ga-doped ZnO crystal
nork: Stashans, A.
Argitaratua: (2011)

Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity
nork: Stashans, A.
Argitaratua: (2016)

Quantum chemical study of defective chromium oxide
nork: Rivera Escobar, R.
Argitaratua: (2013)

Periodic DFT study of molecular crystals
nork: Rivera Escobar, R.
Argitaratua: (2013)

SnO2 Physical and Chemical Properties due to the impurity doping
nork: Rivera Escobar, R.
Argitaratua: (2013)

Fe-doped SnO2: A Quantum-chemical Approach
nork: Stashans, A.
Argitaratua: (2015)

A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals
nork: Stashans, A.
Argitaratua: (2006)

Electronic properties of Cr-, B-doped and codoped SrTiO3
nork: Stashans, A.
Argitaratua: (2017)

Features and catalytic properties of RhCu: A review
nork: Illas, F.
Argitaratua: (2009)

Local structure, magnetic and electronic properties of N-doped alpha-Cr2O3 from the first-principles
nork: Stashans, A.
Argitaratua: (2017)

Modeling electronic properties of polymeric-based composite thin films
nork: Macharé Gallardo, Juan José
Argitaratua: (2023)

Density functional theory study of Al-doped hematite
nork: Rivera Escobar, R.
Argitaratua: (2011)

Using theoretical spectroscopy to characterize nanoporous networks
nork: Campi Ortiz, Gustavo Ramon
Argitaratua: (2024)

A dual theoretical and experimental approach about transporting conduction process on Chitosan/VAVTD films
nork: Iles Velez, Alisson Andrea
Argitaratua: (2022)

Aplicación de la teoría del funcional de la densidad dependiente del tiempo para el estudio de las características plasmónicas de nano cintas de grafeno.
nork: Bustillos Buenaño, Sara Samanta
Argitaratua: (2018)

Síntesis y estudio teórico-experimental de derivados de 3,5-dimetilisoxazol-4-amino y 3-metil-1-fenil-1H-pirazol-5-amino con potencial actividad biológica
nork: Veloz Romero, Moris Salomón
Argitaratua: (2021)

Density-functional theory studies on the diamond surfaces and effect of hydrogenation and surface carbon vacancies on the atomic and electronic structure
nork: Narváez Adams, Roberth Mateo
Argitaratua: (2021)

In Silico prediction of antibacterial activity of sesquiterpene lactones using density-functional theory and quantitative structure-activity relationship methods
nork: Puga Montesdeoca, Fabián Aníbal
Argitaratua: (2020)

Tomar partido o permanecer neutral
nork: Lowe, Barry
Argitaratua: (1999)

Theory and Spectroscopy of Nitrogen-Doped Vertically-Aligned Multi-Walled Carbon Nanotubes
nork: Cortez Gómez, Sebastián Ismael
Argitaratua: (2019)

Ti-doped ?-Fe2O3 by quantum-chemical modeling
nork: Stashans, A.
Argitaratua: (2010)

Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3
nork: Stashans, A.
Argitaratua: (2009)

Reportaje o ultraje: tomar partido o permanecer neutral
nork: Lowe, Barry
Argitaratua: (1999)

Neutralization techniques and participation in drug trafficking activities in Sonora, México
nork: Piña-Osuna, Francisco-Manuel
Argitaratua: (2024)

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE
nork: Stashans, A.
Argitaratua: (2016)

Information wars in the post-Soviet media: infodemic and means of its neutralizing
nork: Ivanova, Iryna; Department of Management of Social Communications, Faculty of Economy and Law, Simon Kuznets National University of Economics,
Argitaratua: (2021)

Information wars in the post-Soviet media: infodemic and means of its neutralizing
nork: Ivanova, Iryna
Argitaratua: (2021)

PEDOT-based microstructures for electrochemical loading and delivery of a neutral drug
nork: Cóndor Arboleda, Diana Katherine
Argitaratua: (2024)

Construction of the national plan for land degradation neutrality and soil conservation and recovery
nork: Jiménez, Wilmer
Argitaratua: (2026)

Semilinear neutral differential equations with impulses and nonlocal conditions. Existence of solutions and controllability
nork: Riera Segura, Lenin Rafael
Argitaratua: (2021)

Bioinformatic analysis of neutralizing antibodies three-dimensional structures associated to SARS-CoV-2
nork: Maldonado Cuascota, Lady Belén
Argitaratua: (2021)

Estimación de la tasa de interés real neutral para la economía ecuatoriana: 2000-2012
nork: Aucapiña Maza, Bertha Gabriela
Argitaratua: (2013)

Chemical characterization of neutral and aromatic mono-thiadiazines and their cross-reactivity evaluation by humoral response with ELISA indirect test
nork: Niles Cholango, Denisse Naomi
Argitaratua: (2023)

Propiedades estructurales, electrónicas y ópticas de nanoestructuras basadas en plata: un enfoque cuanto-mecánico.
nork: Morillo Estrada, Cinthia Gabriela
Argitaratua: (2019)

Semilinear Neutral Differential Equations with non-instantaneous impulses, non-local conditions and infinite delay: Existence of solutions and Controllability
nork: Lalvay Segovia, Sebastián Leonardo
Argitaratua: (2022)