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Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO <sub>4</sub> (M = Mn, Fe, Co, and Ni): a comparative first-principles study

https://doi.org/10.1039/c1jm13547c
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Anisotropy in magnetic properties and electronic structure of single-crystal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi><mml:mi mathvariant="normal">Fe</mml:mi><mml:mi mathvariant="normal">P</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>
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First-principles study of lattice dynamics of LiFePO4
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Phase separation in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">FePO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>induced by correlation effects
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Phonons and Thermodynamics of Unmixed and Disordered Li<sub>0.6</sub>FePO<sub>4</sub>
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The existence of a temperature-driven solid solution in LixFePO4 for 0 ≤ x ≤ 1
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First-Principles Determination of the Soft Mode in Cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ZrO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
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First-principles lattice dynamics and heat capacity of BiFeO3
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First-Principles Study of Lattice Dynamics and Thermodynamics of TiO<sub>2</sub> Polymorphs
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Influence of the Structure on the Electrochemical Performance of Lithium Transition Metal Phosphates as Cathodic Materials in Rechargeable Lithium Batteries:  A New High-Pressure Form of LiMPO<sub>4</sub> (M = Fe and Ni)
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Magnetic Structures of the Triphylite LiFePO<sub>4</sub> and of Its Delithiated Form FePO<sub>4</sub>
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Generalized Gradient Approximation Made Simple
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Structural, Electronic, and Electrochemical Properties of Cathode Materials Li<sub>2</sub><i>M</i>SiO<sub>4</sub> (<i>M</i> = Mn, Fe, and Co): Density Functional Calculations
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Crystal Habit‐Tuned Nanoplate Material of Li[Li<sub>1/3–2<i>x</i>/3</sub>Ni<sub>x</sub>Mn<sub>2/3<i>–x</i>/3</sub>]O<sub>2</sub> for High‐Rate Performance Lithium‐Ion Batteries
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Factors that affect activation energy for Li diffusion in LiFePO4: A first-principles investigation
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The Spin-Polarized Electronic Structure of LiFePO<sub>4</sub> and FePO<sub>4</sub> Evidenced by in-Lab XPS
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First-principles elastic constants of α- and θ-Al2O3
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First-Principles Calculations and CALPHAD Modeling of Thermodynamics
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