arXiv subjects

N. Tsogbadrakh

Publications and source records attributed to N. Tsogbadrakh.

4 recordsLinked to original sources

arXiv2019

Insulator -- half metallic transition by the tetragonal distortion: A first-principles study of strain-induced perovskite RbMnF$_3$

From the spin polarized density functional total energy calculations, we shown that the ground state of cubic perovskite RbMnF$_3$ is an antiferromagnetic (AFM) insulator due to the super-exchange mechanism, in agreement with the other theoretical and experimental results. After tetragonal distortion along the c-axis, keeping the predicted volume, our results indicated that the strain-induced magnetic phase transition from an AFM insulator to a half metallic ferromagnetic (HM-FM) state is available by the tetragonal distortion due to the insulator -- half metallic transition. The predicted electronic and magnetic properties of strain-induced RbMnF$_3$ show the HM-FM nature, making strain-induced RbMnF$_3$ suitable for spintronic application.

cond-mat.mtrl-sci↗

arXiv2019

Imaginary time density functional calculation of ground states for second-row atoms using CWDVR approach

We have developed the Coulomb wave function discrete variable representation (CWDVR) method to solve the imaginary time dependent Kohn - Sham equation on the many - electronic second row atoms. The imaginary time dependent Kohn - Sham equation is numerically solved using the CWDVR method. We have presented that the results of calculation for second row Li, Be, B, C, N, O and F atoms are in good agreement with other best available values using the Mathematica 7.0 programm.

physics.comp-ph↗

arXiv2018

Tunable Magnetism of Transition Metal Nanostructures by Hydrogenated Graphene

Controlling magnetism of transition metal atoms by pairing with $π$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the tetrahedral $sp^3$ - metallic $d$ hybrid bonds. Graphene multilayers capped by single - layer cobalt atoms can transform into the $sp^3$ - bonded diamond films upon the hydrogenation of the bottom surface. While the conversion is favored by hybridization between the $sp^3$ dangling bonds and metallic $d_{z^2}$ states, such a strong hybridization can lead to the reorientation of magnetization easy axis of cobalt adatoms in plane to perpendicular. The further investigations identify that this anisotropic magnetization even can be modulated upon the change in charge carrier density, suggesting the possibility of an electric - field control of magnetization reorientation. These results provide a novel alternative that would represent tailoring magnetism by means of degree of the interlayer hybrid bonds in the layered materials.

cond-mat.mtrl-sci↗

arXiv2018

Discrete variable representation method calculation of the electronic structure of noble gas atoms

We have been calculated the ground state charge densities and energies of noble gas atoms through a single time dependent quantum fluid Schr$\ddot{o}$dinger equation. By using imaginary - time, the Schr$\ddot{o}$dinger equation has been transformed into diffusion equation. This equation numerically solved through discrete variable representation (DVR) method. Instead of the usual finite difference method the radial coordinate is discretized using the discrete variable representation constructed from Coulomb wave functions. Our calculations were performed using the Mathematica 7.0 programm.

physics.comp-ph↗