Fully Relativistic Full-Potential Calculations of Magnetic Moments in Uranium Monochalcogenides with the Dirac Current
Summary (1 min read)
1. Introduction
- For more than a half century, the properties of actinide compounds have been studied both experimentally and theoretically.
- 14) That is, if the current density is obtained, one can calculate the magnetic moments by integrating the cross product between the posi- tion vector and the current density.
- To their knowledge, the cal- culation of the magnetic moments in UX as well as other actinide compounds with the Dirac current has not been reported so far.
- 25) With the two methods, whose basis sets are distinctly different from each other, the authors can examine the reliability of the results with respect to the quality of basis sets.
2. Method of Calculations
- (3) In the Dirac Hamiltonian in the left-hand side of eq. (1), c and m denote the speed of light and the rest mass of an electron, respectively, and the rest energy of an electron,mc2, is subtracted.
- Here, it may be worth mentioning again that j(r) consists of not only the orbital contribution but also the spin contribution.
- It is important to note that eq. (15) is applicable only if the authors can evaluate lχq(r) definitely; for example, it is impossible to calculate Morb with eq. (15) if the basis set includes plane waves.
- These experimental lattice constants were used in their calculations.
3. Results and discussion
- In the first and second rows for each material, the authors show the magnetic moments obtained in this work using the FFLCAO and FFMB calculations with eqs. (11)-(13), respectively.
- With the above classification in mind, the most definite comparison of the results of this work can be made with those of their previous FFLCAO study and with those of the ASW study.
- The authors now consider the calculated magnetic moments of the X atom.
4. Conclusions
- The authors have studied Morb, M spin, and M tot in UX using the FFLCAO and FFMB methods.
- In particular,Morb are calculated with the Dirac current.
- This work; fully relativistic full-potential LCAO calculations.
- G) Ref. 8; relativistic linear muffin-tin-orbital calculations using a second variational method.
- H) Ref. 9; fully relativistic linearized-augmented-plane-wave calculations.
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Frequently Asked Questions (6)
Q2. What future works have the authors mentioned in the paper "Fully relativistic full-potential calculations of magnetic moments in uranium monochalcogenides with the dirac current" ?
To resolve the disagreement between the calculated and measured magnetic moments, further theoretical studies are needed in the future.
Q3. What is the remarkable feature of the ferromagnetism in UX?
One remarkable feature of the ferromagnetism in UX is that it is the orbital magnetic moments, Morb, that dominate in the total magnetic moments, M tot, overcoming the spin magnetic moments, M spin.
Q4. Why does the integral of the position vector and the Dirac current notconverge?
Since the integral of the cross product between the position vector and the Dirac current doesnot converge if the integral is performed over an infinitely extended system, as is the case fora crystalline solid, because of the position vector in the integrand.
Q5. What is the method for calculating the magnetic moments?
Another method for calculating the magnetic moments is to use the current density as described in the textbooks of electrodynamics.
Q6. What is the cut-off energy of the UTe?
This cut-offenergy corresponds to about 40, 50, and 60 four-component plane waves per each k point5/12for US, USe, and UTe, respectively.