<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"><style>body { line-height: 1.5; }blockquote { margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em; }body { font-size: 10.5pt; font-family: 微软雅黑; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span>Dear Prof. Novak,</div><div><br></div><div>Thank you very much!</div><div><br></div><div>Best,</div><div><br></div><div>Bin</div>
<div><br></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="FONT-SIZE: 10.5pt; FONT-FAMILY: 微软雅黑; COLOR: #000000; LINE-HEIGHT: 1.5">
<div style="FONT-SIZE: 10.5pt; FONT-FAMILY: 微软雅黑; COLOR: #000000; LINE-HEIGHT: 1.5">
<div style="FONT-SIZE: 10pt; FONT-FAMILY: verdana; MARGIN: 10px">
<div>
<div style="font-size: 12px; line-height: 18px; font-family: 'lucida Grande', Verdana;"><span style="line-height: 1.5; background-color: window;">Bin Shao</span></div><div style="WHITE-SPACE: normal; WORD-SPACING: 0px; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); FONT: 12px/18px 'lucida Grande', Verdana; LETTER-SPACING: normal; TEXT-INDENT: 0px; -webkit-text-stroke-width: 0px"><span style="background-color: window;">Postdoc</span></div>
<div style="WHITE-SPACE: normal; WORD-SPACING: 0px; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); FONT: 12px/18px 'lucida Grande', Verdana; LETTER-SPACING: normal; TEXT-INDENT: 0px; -webkit-text-stroke-width: 0px"><span style="LINE-HEIGHT: 1.5">Department of Physics, </span><span style="LINE-HEIGHT: 1.5">Tsinghua University</span></div>
<div style="WHITE-SPACE: normal; WORD-SPACING: 0px; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); FONT: 12px/18px 'lucida Grande', Verdana; LETTER-SPACING: normal; TEXT-INDENT: 0px; -webkit-text-stroke-width: 0px"><span style="LINE-HEIGHT: 23px">Beijing 100084, P. R. China</span></div>
<div style="WHITE-SPACE: normal; WORD-SPACING: 0px; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); FONT: 12px/18px 'lucida Grande', Verdana; LETTER-SPACING: normal; TEXT-INDENT: 0px; -webkit-text-stroke-width: 0px"><span style="LINE-HEIGHT: 23px">Email: <span href="mailto:bshao@mail.tsinghua.edu.cn"><a style="MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px" href="mailto:bshao@mail.tsinghua.edu.cn">binshao1118@gmail.com</a></span></span></div></div></div></div></div></span></div>
<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:novakp@fzu.cz">novakp</a></div><div><b>Date:</b> 2014-10-06 15:02</div><div><b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k users</a></div><div><b>Subject:</b> Re: [Wien] magnetic anisotropy and zero-field splitting</div></div></div><div><div>Dear Bin,</div>
<div> </div>
<div>for localized, strongly correlated electrons, the problem with all</div>
<div>single-electron-like calculations, including WIEN2k, is that you'll not</div>
<div>get the multiplets. DMFT can do it, but it is still too complicated and</div>
<div>also parameter dependent. In this situation what one can try is to use</div>
<div>WIEN2k</div>
<div>to calculate parameters of the effective Hamiltonian, which includes full</div>
<div>electron-electron and magnetic interactions. To this end I use strongly</div>
<div>modified Swedish program 'lanthanide', but there are other similar</div>
<div>programs available</div>
<div> </div>
<div>Regards</div>
<div>Pavel</div>
<div>> Dear Prof. Novak,</div>
<div>></div>
<div>> Thank you for your reply!</div>
<div>></div>
<div>> As you mentioned, these interactions can be projected to the ground spin</div>
<div>> multiplet, deducing an effective spin Hamiltonian.</div>
<div>></div>
<div>> Usually, the MAE can be calculated by the difference in total energy</div>
<div>> between different magnetization directions. I have no idea how to</div>
<div>> correlate these energy difference to the spin multiplet. For assuming</div>
<div>> c-axis is the easy axis and the S is larger than 1/2. When the</div>
<div>> magnetization direction is along the c-axis, the system is under the</div>
<div>> ground state, whether if I can say this corresponds to the ground state in</div>
<div>> zero-field splitting. And when the magnetization direction is along the</div>
<div>> hard-axis, whether if I can say the system is under the excited states in</div>
<div>> zero-field splitting. My question is how to map the states with different</div>
<div>> magnetization directions to the spin multiplet.</div>
<div>></div>
<div>> Best regards,</div>
<div>></div>
<div>> Bin</div>
<div>></div>
<div>></div>
<div>></div>
<div>> Bin Shao</div>
<div>> Postdoc</div>
<div>> Department of Physics, Tsinghua University</div>
<div>> Beijing 100084, P. R. China</div>
<div>> Email: binshao1118@gmail.com</div>
<div>></div>
<div>> From: novakp</div>
<div>> Date: 2014-10-04 16:39</div>
<div>> To: A Mailing list for WIEN2k users</div>
<div>> Subject: Re: [Wien] magnetic anisotropy and zero-field splitting</div>
<div>> Dear Bin Shao,</div>
<div>></div>
<div>> single ion anisotropy results from coupling of the spin of atom to the</div>
<div>> magnetization by exchange interaction and to orbital moment of the atom</div>
<div>> by</div>
<div>> spin-orbit interaction. Orbital moment feels the crystal lattice due to</div>
<div>> the crystal field. One can project above interactions on the ground spin</div>
<div>> multiplet - the results is an effective spin Hamiltonian, which besides</div>
<div>> the exchange field contains the zero field splitting characterized by</div>
<div>> parameters D, a, etc. From EPR measurement on the isostructural</div>
<div>> nonmagnetic compound one can get an approximation for the D parameter. In</div>
<div>> WIEN the effective Hamiltonian parameters for rare earths may be</div>
<div>> calculated using the program CFP, which I recently put in 'Unsupported</div>
<div>> software goodies' on</div>
<div>> the WIEN2k web site. In principle the program might be also used for the</div>
<div>> 3d compounds, the problem is that in the first step calculation with 3d</div>
<div>> states in the core is required, and because of the 3d-states more</div>
<div>> delocalized compared to the 4f, the charge may leak out of the atomic</div>
<div>> sphere.</div>
<div>></div>
<div>> Best regards</div>
<div>> Pavel</div>
<div>></div>
<div>></div>
<div>>> Dear all,</div>
<div>>></div>
<div>>> I am puzzled by the conception of single ion anisotropy and zero-field</div>
<div>>> splitting. In wien2k, we can calculate magnetic anisotropy energy</div>
<div>>> (MAE)</div>
<div>>> of single ion by evolving spin-orbit coupling. However, in most</div>
<div>>> experiments, another conception, zero-field splitting (ZFS),</div>
<div>>> parametering</div>
<div>>> by the D term, usually will be measured by EPR or spin polarized STM.</div>
<div>>> ZFS</div>
<div>>> is the removal spin microstate degeneracy for systems with S > 1/2 in</div>
<div>>> the</div>
<div>>> absence of an applied field and also causes magnetic anisotropy. I am</div>
<div>>> wondering what is the relationship between the MAE and ZFS or how to</div>
<div>>> calculate the D-term in wien2K?</div>
<div>>></div>
<div>>> Any comments and suggestions will be appreciated. Thank you in advance!</div>
<div>>></div>
<div>>> Best regards,</div>
<div>>></div>
<div>>></div>
<div>>></div>
<div>>></div>
<div>>> Bin Shao</div>
<div>>> Postdoc</div>
<div>>> Department of Physics, Tsinghua University</div>
<div>>> Beijing 100084, P. R. China</div>
<div>>> Email: binshao1118@gmail.com</div>
<div>>> _______________________________________________</div>
<div>>> Wien mailing list</div>
<div>>> Wien@zeus.theochem.tuwien.ac.at</div>
<div>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</div>
<div>>> SEARCH the MAILING-LIST at:</div>
<div>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
<div>>></div>
<div>></div>
<div>> _______________________________________________</div>
<div>> Wien mailing list</div>
<div>> Wien@zeus.theochem.tuwien.ac.at</div>
<div>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</div>
<div>> SEARCH the MAILING-LIST at:</div>
<div>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
<div>> _______________________________________________</div>
<div>> Wien mailing list</div>
<div>> Wien@zeus.theochem.tuwien.ac.at</div>
<div>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</div>
<div>> SEARCH the MAILING-LIST at:</div>
<div>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
<div>></div>
<div> </div>
<div>_______________________________________________</div>
<div>Wien mailing list</div>
<div>Wien@zeus.theochem.tuwien.ac.at</div>
<div>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</div>
<div>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
</div></blockquote>
</body></html>