Fully Relativistic Full-Potential Calculations of Magnetic Moments in Uranium Monochalcogenides with the Dirac Current
read more
Citations
Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations
Dependence of Structural and Electronic Properties of Uranium Monochalcogenides on Exchange–Correlation Energy Functionals
X-ray Magnetic Circular Dichroism Spectra for Uranium Monochalcogenides, UQ (Q = S, Se, and Te) from First Principles
References
A Relativistic Current- and Spin-Density Functional Theory and a Single-Particle Equation
A Fully Relativistic Full-Potential LCAO Method for Solids
Current density functional theory of spontaneously magnetised solids
Electronic structure and x-ray magnetic circular dichroism in uranium monochalcogenides
A full-potential local-orbital approach to the density-functional calculations of solids
Related Papers (5)
Dirac–Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 (X=O, S, Se, and Te): a comparison with quasi-relativistic calculations
Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model.
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.