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<div><span></span>Dear Prof. Novak,</div><div><br></div><div>Thank you for your reply!</div><div><br></div><div>As you mentioned, these interactions can be projected to the ground spin multiplet, deducing an effective spin Hamiltonian. </div><div><br></div><div>Usually, the MAE can be calculated by the difference in total energy between different magnetization directions. I have no idea how to correlate these energy difference to the spin multiplet. For assuming c-axis is the easy axis and the S is larger than 1/2. When the magnetization direction is along the c-axis, the system is under the ground state, whether if I can say this corresponds to the ground state in zero-field splitting. And when the magnetization direction is along the hard-axis, whether if I can say the system is under the excited states in zero-field splitting. My question is how to map the states with different magnetization directions to the spin multiplet.</div><div><br></div><div>Best regards,</div><div><br></div><div>Bin</div>
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<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>
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<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> 2014-10-04 16:39</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 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 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 (MAE)</div>
<div>> of single ion by evolving spin-orbit coupling. However, in most</div>
<div>> experiments, another conception, zero-field splitting (ZFS), parametering</div>
<div>> by the D term, usually will be measured by EPR or spin polarized STM. ZFS</div>
<div>> is the removal spin microstate degeneracy for systems with S > 1/2 in 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>
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<div>> Wien@zeus.theochem.tuwien.ac.at</div>
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<div>> SEARCH the MAILING-LIST at:</div>
<div>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
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<div> </div>
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