Density functional study for structural, electronic, magnetic and chemical bonding properties of geometrically-frustrated CdCr₂O₄
Spinels are an attracting class of materials that demonstrate rich complex behaviors at ground states. Among spinel materials, chromium spinels span an enormous range of magnetic exchange strengths and different magnetic ground states. Spinel oxides AB2O4 with magnetic Bcations have received special...
| Main Author: | Bolandhemat, Najmeh |
|---|---|
| Format: | Thesis |
| Language: | English |
| Published: |
2017
|
| Subjects: | |
| Online Access: | http://psasir.upm.edu.my/id/eprint/70975/ http://psasir.upm.edu.my/id/eprint/70975/1/FS%202017%2063%20IR.pdf |
Similar Items
Preparation of Spinel and Garnet Ferrites and Identification of Their Magnetic-Energy Losses
by: Yahya, Noorhana
Published: (2001)
by: Yahya, Noorhana
Published: (2001)
Theoretical study of structural, electronic, and magnetic properties of graphene with adsorbed palladium and vanadium based on density functional theory
by: Abdullahi, Yusuf Zuntu
Published: (2013)
by: Abdullahi, Yusuf Zuntu
Published: (2013)
Synthesis and characterization of structure and magnetic properties of chromite spinel nanoparticles prepared by thermal treatment method
by: Abu Bakar, Syuhada
Published: (2013)
by: Abu Bakar, Syuhada
Published: (2013)
Density functional calculation for electronic structure properties of graphene adsorbed with GaAs nanostructure
by: Abubakar, Shamsu
Published: (2014)
by: Abubakar, Shamsu
Published: (2014)
Electron localisation function in current-density-functional theory
by: Furness, James W., et al.
Published: (2016)
by: Furness, James W., et al.
Published: (2016)
Extending density-functional theory to molecules in
magnetic fields
by: Furness, J.W.
Published: (2017)
by: Furness, J.W.
Published: (2017)
Modelling excited states of weakly bound complexes with density functional theory
by: Briggs, Edward A., et al.
Published: (2014)
by: Briggs, Edward A., et al.
Published: (2014)
Calculating excited state properties using Kohn-Sham density functional theory
by: Hanson-Heine, Magnus W.D., et al.
Published: (2013)
by: Hanson-Heine, Magnus W.D., et al.
Published: (2013)
A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor
by: Briggs, Edward A., et al.
Published: (2015)
by: Briggs, Edward A., et al.
Published: (2015)
Variational Solutions in Orbital Free Density Functional Theory
by: Ryley, Matthew S
Published: (2020)
by: Ryley, Matthew S
Published: (2020)
Kohn–Sham energy decomposition for molecules in a magnetic field
by: Reimann, Sarah, et al.
Published: (2019)
by: Reimann, Sarah, et al.
Published: (2019)
Energy densities: a systematic approach to correlation in density functional theory
by: Irons, Tom J.P.
Published: (2019)
by: Irons, Tom J.P.
Published: (2019)
Oxidation state of subarc mantle
by: Evans, Katy, et al.
Published: (2012)
by: Evans, Katy, et al.
Published: (2012)
The coupling constant averaged exchange–correlation energy density
by: Irons, Tom J.P., et al.
Published: (2016)
by: Irons, Tom J.P., et al.
Published: (2016)
First principle calculation on the structural, electronic and transport properties of graphene, silicene and germanene substrate system
by: Hamid, Mohamad Amin
Published: (2020)
by: Hamid, Mohamad Amin
Published: (2020)
Mechanistic studies of first-row transition metal catalyzed homogeneous CO2 reduction via H2 using density functional theory
by: Yao, Linbin
Published: (2021)
by: Yao, Linbin
Published: (2021)
Robust Kernel Density Function Estimation
by: Dadkhah, Kourosh
Published: (2010)
by: Dadkhah, Kourosh
Published: (2010)
Structural optimization of molecular clusters with density functional theory combined with basin hopping
by: Do, Hainam, et al.
Published: (2012)
by: Do, Hainam, et al.
Published: (2012)
Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)
by: Wright, Kathleen, et al.
Published: (2005)
Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry
by: Foerster, Aleksandra
Published: (2023)
by: Foerster, Aleksandra
Published: (2023)
A monomeric, heterobimetallic complex with an unsupported Mg−Fe bond
by: Birchall, Christopher, et al.
Published: (2017)
by: Birchall, Christopher, et al.
Published: (2017)
A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels
by: Wright, Kathleen, et al.
Published: (2005)
by: Wright, Kathleen, et al.
Published: (2005)
Modelling UV/Vis spectroscopy using density functional theory
by: Wickham, Katherine
Published: (2020)
by: Wickham, Katherine
Published: (2020)
Electronic structure models of phosphorus 0-doped silicon
by: Carter, Damien, et al.
Published: (2009)
by: Carter, Damien, et al.
Published: (2009)
Geometrical structure of two-dimensional crystals with non-constant dislocation density
by: Parry, Gareth P., et al.
Published: (2016)
by: Parry, Gareth P., et al.
Published: (2016)
Variability in the determination of bulk and maximum density of hot mix asphalt
by: Valenzuela, Wilfredo
Published: (2011)
by: Valenzuela, Wilfredo
Published: (2011)
An inverted-sandwich diuranium μ-η5:η5-cyclo-P5 complex supported by U-P5 δ-bonding
by: Gardner, Benedict M., et al.
Published: (2015)
by: Gardner, Benedict M., et al.
Published: (2015)
Synthesis and Characterization of New Chelating Resins Containing Thiourea as the Functional Group
by: Mohd Amin, Mohd Shaberi
Published: (2002)
by: Mohd Amin, Mohd Shaberi
Published: (2002)
A first principles determination of the orientation of H3O+ in hydronium
by: Gale, Julian, et al.
Published: (2010)
by: Gale, Julian, et al.
Published: (2010)
Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
by: Wright, Kathleen, et al.
Published: (2005)
by: Wright, Kathleen, et al.
Published: (2005)
Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory
by: Ford, M., et al.
Published: (2006)
by: Ford, M., et al.
Published: (2006)
Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)
Theoretical approaches to identify the potent scaffold for human sirtuin1 activator: Bayesian modeling and density functional theory
by: Sakkiah, S., et al.
Published: (2014)
by: Sakkiah, S., et al.
Published: (2014)
Sustaining population levels and understanding the implications of housing density - A review of the approach in Belmont, Western Australia
by: Brunner, Julie, et al.
Published: (2013)
by: Brunner, Julie, et al.
Published: (2013)
Thermodynamics and critical behaviors of long-range interacting magnetic system using tsallis non-extensive statistics
by: Bolandhemat, Najmeh, et al.
Published: (2015)
by: Bolandhemat, Najmeh, et al.
Published: (2015)
Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins
by: Hanson-Heine, Magnus W.D., et al.
Published: (2015)
by: Hanson-Heine, Magnus W.D., et al.
Published: (2015)
Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer
by: Mu, Xue-liang, et al.
Published: (2018)
by: Mu, Xue-liang, et al.
Published: (2018)
Optimization of enzymatic production of fatty hydrazides and their application as polyurethane chain extender
by: Tuan Ismail, Tuan Noor Maznee
Published: (2012)
by: Tuan Ismail, Tuan Noor Maznee
Published: (2012)
Optimized design of high power density EMI filters for power electronic converters
by: Ala, G., et al.
Published: (2016)
by: Ala, G., et al.
Published: (2016)
Basis sets for the calculation of core-electron binding
energies
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)
Similar Items
-
Preparation of Spinel and Garnet Ferrites and Identification of Their Magnetic-Energy Losses
by: Yahya, Noorhana
Published: (2001) -
Theoretical study of structural, electronic, and magnetic properties of graphene with adsorbed palladium and vanadium based on density functional theory
by: Abdullahi, Yusuf Zuntu
Published: (2013) -
Synthesis and characterization of structure and magnetic properties of chromite spinel nanoparticles prepared by thermal treatment method
by: Abu Bakar, Syuhada
Published: (2013) -
Density functional calculation for electronic structure properties of graphene adsorbed with GaAs nanostructure
by: Abubakar, Shamsu
Published: (2014) -
Electron localisation function in current-density-functional theory
by: Furness, James W., et al.
Published: (2016)