Dear wien2k users,<div><br></div><div> We have simulated DOS of a Li based oxide material. Although, there is band gap across Fermi energy for atomic DOS of transition metal atom presents in the alloy, atomic DOS of Li is significant and continuous across Ef. It seems from the total DOS and atomic DOS of Li that the alloy can behave as a half metal due (DOS is connected from valance band to conduction band through spin dn channel) to Li atom which should be wrong. </div>
<div><br></div><div>However, from the total energy calculation we have calculated Li intercalation voltage which is matching very closely with experimental value (with a 200 mV overestimation which is considered to be small in this type of calculation).</div>
<div><br></div><div>This calculation was done using experimental structural parameters and without doing geometrical optimization due to presence of large number of atoms in the unit cell. <b>There is also large force appearing on the Li atoms (around 100 mRy/a.u.). However, again I insist on the fact that the Li intercalation voltage from the same calculation giving very accurate value. </b> <br clear="all">
<div><br></div><div>My question is: (1) Whether the appearance of Li DOS across Fermi energy may have its origin in the fact of not having done the geometrical optimization which is the cause of strained Li-O bond?</div><div>
<br></div><div>(2) OR appearing of Li DOS across Ef may consist of some different Physics?</div><div><br></div><div>It is true that we may tell the answer properly after doing the geometrical optimization...but before starting that huge job (!)...any response in this regard will be very helpful for us.</div>
<div><br></div><div>Thanking you, </div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
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