<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">No, the <span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">valency of Yb is not 2.28 and B is not 1.37</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><br></span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Chemical "Valence" stems back to the original work of Pauling, and in a modern interpretation is very close to the Bond Valence Sum which are given by "x nn". It depends upon local co-ordination.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Experimental "valence" measurements such as EELS, XPS have been cross-correlated against the chemical valence.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Plane wave or (L)APW DFT calculations do not give this, except in the bond distances if they are minimized and sometimes in the band occupancies. Pure orbital approaches do.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">A different approach is the Bader charge, which connects to the ionicity and sometimes the valence.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">The charge within the RMT is related to the valence, but is not the same and is rarely that useful.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">(And one has Born effective charges, and others...)</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Mar 24, 2019 at 1:05 PM Anup Shakya <<a href="mailto:npshakya31@gmail.com">npshakya31@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div>Dear All,</div>
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<div>I have done non-magnetic calculations for YbB6 where Yb exist in mixed valent state. The scf has been converged using U and J along with SOC. I wanted to get the information about the valency of the respective atoms after convergence and when I checked
the case.scf file I found the following information.</div>
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<div>CHARGES OF MIXED CHARGE DENSITY</div>
<div>:CTO : INTERSTITIAL UP = 5.246046 DN = 5.246046 TOT = 10.492091</div>
<div>:CTO001: CHARGE SPHERE 1 UP = 33.860076 DN = 33.860076 TOT = <font color="#ff0000">
67.720153</font></div>
<div>:CTO002: CHARGE SPHERE 2 UP = 1.815644 DN = 1.815644 TOT = <font color="#ff0000">
3.631288</font></div>
<div>:CTO003: CHARGE SPHERE 3 UP = 1.815651 DN = 1.815651 TOT = <font color="#ff0000">
3.631301</font></div>
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<div>SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY</div>
<div>:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000</div>
<div>:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000</div>
<div>:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00000</div>
<div>:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00000</div>
<div>:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00000</div>
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<div>It can be seen clearly that the 1st atom total charge is given as 67.72 which is close to Yb atom i.e, 70. So, if I subtract 70 from the above number I get around 2.28. Similarly the 2nd and third atoms are B where after subtracting the valency of B I
get a value of around 1.37. Does this mean that the ground state valency of Yb is 2.28 and B is 1.37 from the calculations? Please suggest. Looking forward to hearing from you.</div>
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<div>Sincerely,</div>
<div>Anup Pradhan Sakhya,</div>
<div>Visiting Fellow,</div>
<div>TIFR</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>