First principles study on Zn doped MgO using Hubbard U correction

QR Code

First principles study on Zn doped MgO using Hubbard U correction

First principles calculations within framework of the density functional theory (DFT) have been carried out to investigate structural, electronic and optical properties of zinc doped magnesium oxide (ZnxMg1-xO) with different zinc concentration (x = 0, 0.125 and 0.25). The crystal structure used in...

Full description

Bibliographic Details
Published in:	Materials Research Express
Main Author:	Taib M.F.M.; Mustaffa D.T.; Hussin N.H.; Samat M.H.; Ali A.M.M.; Hassan O.H.; Yahya M.Z.A.
Format:	Article
Language:	English
Published:	Institute of Physics Publishing 2019
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070323926&doi=10.1088%2f2053-1591%2fab1200&partnerID=40&md5=c4c11045ed4d9f88497502f16354f8ee

Similar Items

Electronic behavior of Ag-doped YBa2Cu3O7-δ using Hubbard-U correction method
by: Saipuddin S.F.; Taib M.F.M.; Hashim A.; Suhaimi N.E.
Published: (2023)

Influence of MgO molar concentration to the properties of multilayer ZnO/MgO films using sol-gel method
by: Habibah Z.; Rahman N.S.; Wahid M.H.; Ismail L.N.; Bakar R.A.; Mamat M.H.; Rusop M.
Published: (2012)

First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
by: Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
Published: (2016)

Structural and electronic properties of nickel doped cobalt oxide electrode for supercapacitors: A first principle study
by: Zaki N.H.M.; Ali A.M.M.; Yaakob M.K.; Taib M.F.M.; Hassan O.H.; Lepit A.; Yahya M.Z.A.
Published: (2021)

First-principles calculation on electronic properties of zinc oxide by zinc–air system
by: Mohamad A.A.; Hassan M.S.; Yaakob M.K.; Taib M.F.M.; Badrudin F.W.; Hassan O.H.; Yahya M.Z.A.
Published: (2017)

First principles calculation of ϵ-phase of solid oxygen
by: Kamaruddin K.H.; Abedin A.F.Z.; Zabidi N.A.; Yahya M.Z.A.; Taib M.F.M.; Rosli A.N.
Published: (2016)

Effects of Vanadium Substitution in the Layered LiFeSO4OH: A First Principles Investigation
by: Badrudin F.W.; Taib M.F.M.; Mustapha R.I.P.R.; Hassan O.H.; Yahya M.Z.A.
Published: (2017)

Study on the Surface Area of Electrospun Magnesium Oxide (MgO) Nanofibers
by: Hashim H.; Mohamad Shabari A.; Mohamad Saad P.S.
Published: (2022)

Harnessing visible light for sustainable biodiesel production with Ni/Si/MgO photocatalyst
by: Islam A.; Teo S.H.; Islam M.T.; Mondal A.H.; Mahmud H.; Ahmed S.; Ibrahim M.; Taufiq-Yap Y.H.; G. A.-A.; Hossain M.L.; Sheikh M.C.; Rasee A.I.; Rehan A.I.; Waliullah R.M.; Awual M.E.; Hasan M.M.; Hossain M.S.; Kubra K.T.; Salman M.S.; Hasan M.N.; Awual M.R.
Published: (2025)

Determination of electronic structure and band gap of Li 2MnP 2O 7 via first-principle study
by: Rasiman M.S.A.; Badrudin F.W.; Kudin T.I.T.; Yaakob M.K.; Taib M.F.M.; Yahya M.Z.A.; Hassan O.H.
Published: (2014)

First Principles Investigation of NASICON-Structured LiTi2(PO4)3 and Mg0.5Ti2(PO4)3 Solid Electrolytes
by: Fami A.M.A.; Wahab N.A.; Rani M.S.A.; Yaakob M.K.; Mustaffa N.A.
Published: (2022)

Harnessing visible light for sustainable biodiesel production with Ni/Si/ MgO photocatalyst☆
by: Islam, et al.
Published: (2025)

Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
by: Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
Published: (2024)

Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation
by: Alias F.I.H.; Ridzwan M.H.; Yaakob M.K.; Loy C.W.; Mohamed Z.
Published: (2022)

First-principles study of structural, electronic and thermoelectric properties of Ni-Doped Bi2Se3; [Kajian prinsip pertama tentang sifat struktur, elektronik dan termoelektrik bagi Bi2Se3 Ni-Terdop]
by: Mohyedin M.Z.; Taib M.F.M.; Radzwan A.; Mustaffa M.; Shaari A.; Ul-Haq B.; Hassan O.H.; Yahya M.Z.A.
Published: (2020)

First-principles study on structural and electronic properties of Prussian blue cathode material for sodium-ion battery
by: Nasir N.A.M.; Badrudin F.W.; Idrus A.; Sazman F.N.; Taib M.F.M.; Yahya M.Z.A.
Published: (2019)

Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X=O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles study
by: Chang Y.H.R.; Abdullahi Y.Z.; Tuh M.H.; Lim T.L.
Published: (2024)

Enhancing the sinterability of chemically-derived Tl1212 superconducting powders using nano-sized MgO as sintering aid
by: Salleh F.Md.; Yahya A.K.; Jumali M.H.
Published: (2012)

Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X=O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles study
by: Chang, et al.
Published: (2024)

Effect of Zn, Ti and Sn dopants on the structural, morphological and optical properties of MgO nanoparticles synthesized via green combustion using Persicaria odorata leaves extract
by: Saidi N.S.M.; Badar N.; Yusoff H.M.; Elong K.
Published: (2024)

Process Optimization and Adsorptive Mechanism for Reactive Blue 19 Dye by Magnetic Crosslinked Chitosan/MgO/Fe3O4 Biocomposite
by: Jawad A.H.; Rangabhashiyam S.; Abdulhameed A.S.; Syed-Hassan S.S.A.; ALOthman Z.A.; Wilson L.D.
Published: (2022)

Effect of Zn, Ti and Sn dopants on the structural, morphological and optical properties of MgO nanoparticles synthesized via green combustion using Persicaria odorata leaves extract
by: Saidi, et al.
Published: (2024)

Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation
by: Samat M.H.; Taib M.F.M.; Sazman F.N.; Hussin N.H.; Yahya M.Z.A.; Ali A.M.M.; Hassan O.H.
Published: (2025)

Synthesis of biohybrid magnetic chitosan-polyvinyl alcohol/MgO nanocomposite blend for remazol brilliant blue R dye adsorption: solo and collective parametric optimization
by: Jawad A.H.; Hameed B.H.; Abdulhameed A.S.
Published: (2023)

DFT+U calculation in determining structural and electronic properties of YBa2Cu3O7-d
by: Saipuddin S.F.; Hashim A.; Samat M.H.; Suhaimi N.E.; Taib M.F.M.
Published: (2021)

The effect of vacancy defects on the electromechanical properties of monolayer NiTe2 from first principles calculations
by: Yeoh K.H.; Chew K.-H.; Chang Y.H.R.; Yoon T.L.; Ong D.S.
Published: (2022)

UNVEILING ZN/NI/CO TERNARY MIXED TRANSITION METAL OXIDES COMPOSITE ANCHORED ON GRAPHENE OXIDE AS A POTENTIAL MATERIAL FOR SUPERCAPACITOR ELECTRODE; [Menyingkap Potensi Komposit Logam Peralihan Zn/Ni/Co yang Terikat pada Grafin Oksida sebagai Elektrod Superkapasitor]
by: Ramli N.I.T.; Ali A.M.M.; Hussin N.H.; Taib M.F.M.; Hassan O.H.
Published: (2024)

The New Material Battery Based on Mg/C-π
by: Siburian R.; Paiman S.; Hutagalung F.; Ali A.M.M.; Simatupang L.; Simanjuntak C.
Published: (2021)

Structural, electronic and optical properties of Nd-doped anatase TiO2 for dye-sensitized solar cells from density functional theory
by: Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
Published: (2016)

Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study
by: Abdullahi Y.Z.; Ahmad S.; Hui R.C.Y.
Published: (2024)

Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
by: Salleh N.A.; Mohammad A.H.; Zakaria Z.; Deghfel B.; Yaakob M.K.; Rahiman W.; Kheawhom S.; Mohamad A.A.
Published: (2024)

Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag2Se with ultrafast carrier mobility: a first-principles study
by: Chang Y.H.R.; Yeoh K.H.; Jiang J.; Chai S.S.; Abdullahi Y.Z.; Khong H.Y.; Lim T.L.; Tuh M.H.
Published: (2023)

Microwave assisted synthesis of nickel oxide nanoparticles at different pH via sol gel method: Experimental and first-principles investigations
by: Salleh, et al.
Published: (2024)

Islamic Advertising Revisited: Implications of Islamic Principles in Advertising
by: Jaapar N.H.; Halim A.H.A.; Abdullah S.F.S.; Yusof M.F.M.; Muhamad M.D.
Published: (2022)

Structural and electronic properties of ag-doped in ba-site of yba2-xagxcu3oδ using density functional theory via first principle study
by: Siti Fatimah S.; Mohamad Syafie M.; Azhan H.; Nurbaisyatul Ermiza S.; Mohamad Fariz M.T.
Published: (2021)

Mission Design Review for 1U ASEANSAT Nanosatellite
by: Ali F.Z.; Jusoh M.H.; Ilagan L.C.
Published: (2023)

Structural and magnetic study on the effect of substitution of cobalt by d-valent elements of Co2FeSi heusler alloy
by: Saimin M.N.S.; Aziz S.S.S.A.; Ali A.M.M.; Hassan O.H.; Yahya M.Z.A.; Taib M.F.M.
Published: (2016)

Unravelling the Supercapacitive Potential of Zn-Ni-Co Mixed Transition Metal Oxide
by: Ramli N.I.T.; Ali A.M.M.; Hussin N.H.; Taib M.-A.F.M.; Hassan O.H.
Published: (2023)

An investigation on the effect of La3+ alteration on structural properties of perovskite PbTiO3: Total energy calculation
by: Hussin N.H.; Saimin M.N.S.; Salleh N.; Hassan O.H.; Yahya M.Z.A.; Taib M.F.M.
Published: (2016)

Characterization of MgZnO thin film for 1 GHz MMIC applications
by: Ahmad R.; Shamsudin M.S.; Salina M.; Sanip S.M.; Rusop M.; Awang Z.
Published: (2014)