Electronic structures of LiFePO4 and related materials - Wake Forest ...
Electronic structures of LiFePO4 and related materials - Wake Forest ...
Electronic structures of LiFePO4 and related materials - Wake Forest ...
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Internal Energy Differences(in units <strong>of</strong> eV/FePO 4 )Crystal LDA GGA ExpOlivine 0.00 0.00 0.00Quartz0.12 ∗(LAPW) 0.09 −0.35(PAW) 0.05 −0.27(PWscf) 0.09 −0.25CrVO 4 -type(LAPW) −0.10(PAW) −0.11 0.07(PWscf) −0.07 0.07Monoclinic(LAPW) 0.02 −0.19(PAW) −0.01 −0.16(PWscf) −0.02 −0.17∗ Iyer, Delacourt, Masquelier, Tarascon, <strong>and</strong> Navrotsky,Electrochemical <strong>and</strong> Solid-State Letters 9, A46 (2006).25