Suppressing the charge-ordering transition in LiMn2O4 through substitution of Li by Mg

Basu, Rajiv; Seshadri, Ram

doi:10.1039/a906809k

Cited by 16 publications

(10 citation statements)

References 23 publications

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“…Only few experimental studies on magnesium as dopant are available. It has been observed that Jahn-Teller distortion and charge ordering contribute towards the structural transition of LiMn 2 O 4 at low temperatures [8][9][10]19]. In the present work an attempt has been made to study the effect of dopants on the structural stability and electronic properties of pristine LiMn 2 O 4 through first-principles methods.…”

Section: Introductionmentioning

confidence: 99%

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Singh

Gupta

Prasad

et al. 2009

Journal of Physics and Chemistry of Solids

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The effect of doping spinel LiMn 2 O 4 with chromium and magnesium has been studied using the first-principles spin density functional theory within GGA (generalized gradient approximation) and GGA+U. We find that GGA and GGA+U give different ground states for pristine LiMn 2 O 4 and same ground state for doped systems. For LiMn 2 O 4 the body centered tetragonal phase was found to be the ground state structure using GGA and face centered orthorhombic using GGA+U, while for LiM 0.5 Mn 1.5 O 4 (M= Cr or Mg) it was base centered monoclinic and for LiMMnO 4 (M= Cr or Mg) it was body centered orthorhombic in both GGA and GGA+U. We find that GGA predicts the pristine LiMn 2 O 4 to be metallic while GGA+U predicts it to be the insulating which is in accordance with the experimental observations. For doped spinels, GGA predicts the ground state to be half metallic while GGA+U predicts it to be insulating or metallic depending on the doping concentration. GGA+U predicts insulator-metal-insulator transition as a function of doping in case of Cr and in case of Mg the ground state is found to go from insulating to a half metallic state as a function of doping. Analysis of the charge density and the density of 2 states suggest a charge transfer from the dopants to the neighboring oxygen atoms and manganese atoms. We have calculated the Jahn-Teller active mode displacement Q 3 for doped compounds using GGA and GGA+U. The bond lengths calculated from GGA+U are found to be in better agreement with the experimental bond lengths. Based on the bond lengths of metal and oxygen, we have also estimated the average oxidation states of the dopants.

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Section: Introductionmentioning

confidence: 99%

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Singh

Gupta

Prasad

et al. 2009

Journal of Physics and Chemistry of Solids

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“…It is possible that this resistivity anomaly region corresponds to the transition from short-range correlations to long range antiferromagnetic ordering. 76,77 These results will be conrmed by ongoing neutron scattering studies.…”

Section: Electrical Transport Propertiesmentioning

confidence: 84%

Enhancement of battery performance of LiMn₂O₄: correlations between electrochemical and magnetic properties

et al. 2016

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“…The spinel samples were prepared as reported earlier 10 from Li 2 CO 3 and manganese oxalate [Mn(II)C 2 O 4 ?2H 2 O] taken in suitable stoichiometric amounts. Well-ground powders were pre-®red in air at 1023 K for 24 h. This was followed by regrinding, pelletizing and ®ring in air for 12 h at 1073 K. Powder X-ray diffraction in the re¯ection (h22h) geometry was recorded with CuKa radiation on a Siemens D5005 diffractometer and treated with Rietveld analysis as implemented in the XND computer code.…”

Section: Methodsmentioning

confidence: 99%

Magnetization and magnetoresistive response of LiMn2O4 near the charge ordering transition

et al. 2000

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Suppressing the charge-ordering transition in LiMn2O4 through substitution of Li by Mg

Cited by 16 publications

References 23 publications

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Enhancement of battery performance of LiMn₂O₄: correlations between electrochemical and magnetic properties

Magnetization and magnetoresistive response of LiMn2O4 near the charge ordering transition

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Suppressing the charge-ordering transition in LiMn2O4 through substitution of Li by Mg

Cited by 16 publications

References 23 publications

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Enhancement of battery performance of LiMn2O4: correlations between electrochemical and magnetic properties

Magnetization and magnetoresistive response of LiMn2O4 near the charge ordering transition

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Enhancement of battery performance of LiMn₂O₄: correlations between electrochemical and magnetic properties