Dear all,<br><br>I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc Fe monolayer. Since the MCA energy usually has an order of magnitude about 10^-6 eV, it's a tough work to get its calculated numerical value. The reference PRB. <b>54</b>. 61 proposes a torque method and the MCA energy can be easily evaluated through the expectation value of the angular derivative of the spin-orbit coupling Hamiltonian at an certain angle with this method. The paper gives an example of the free monolayer Fe using FLAPW method and mentioned that "one only needs the self-consistent scalar relativistic charge-spin density or potential and then performs one second-variational calculation with the SOC hamiltonian invoked."<br clear="all">
<div><br>So, I want to know how to do this calculation, or to get the angular derivative of the derivative of the spin-orbit coupling Hamiltonian in Wien2K.<br><br>Please give me some comments, thank you in advanced!<br>
<br>Best regards,<br> </div>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br>