Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userOn the charge and magnetic ordering in monolayer NbSe$_2$: a first principles study
118
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Monolayer NbSe$_2$ has recently been shown to be a 2-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe$_2$ based on first principles calculations, focusing on charge and magnetic orders in connection to the superconductivity. It is found that decreased screening in the monolayer NbSe$_2$ with a perfect lattice exhibits magnetic instability, which is removed by the formation of CDW. Two energetically competitive but distinct $3times3$ CDW structures are revealed computationally, which have a significant impact on the Fermi surface. The relations of the potential CDW phases with experimental structure and the coexisting superconductivity are discussed.
rate research
Read More
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of first-principles density functional theory~(DFT) calculations. In these compounds, the charge ordering in the $pi$-electron system is coupled with the ordering of the displacements in the deuteriums forming the hydrogen-bond, equally shared by two oxygens in the high-temperature phase. While the structural optimization within the standard DFT method based on the generalized gradient approximation fails to reproduce the structural stability of the charge-ordered (CO) phase, we show that a hybrid functional of Heyd, Scuseria, and Ernzerhof can reproduce structural characters of the CO phase, owing to the more localized nature of the wave functions. Furthermore, using the ability of the hybrid functional to predict the electronic and structural properties, we find a stable noncentrosymmetric CO phase with another pattern of deuterium ordering.
The fluctuations of the magnetic order parameter, or longitudinal spin excitations, are investigated theoretically in the ferromagnetic Fe and Ni as well as in the antiferromagnetic phase of the pnictide superconductor FeSe. The charge and spin dynamics of these systems is described by evaluating the generalized charge and spin density response function calculated from first-principles linear response time dependent density functional theory within adiabatic local spin density approximation. We observe that the formally non-interacting Kohn-Sham system features strong coupling between the magnetization and charge dynamics in the longitudinal channel and that the coupling is effectively removed upon the inclusion of the Coulomb interaction in the charge channel and the resulting appearance of plasmons. The longitudinal spin fluctuations acquire a collective character without the emergence of the Goldstone boson, similar to the case of paramagnon excitations in non-magnetic metals like Pd. In ferromagnetic Fe and Ni the longitudinal spin dynamics is governed by interactions between low-energy intraband electron-hole pairs while in quasi two dimensional antiferromagnet FeSe it is dominated by the interband transitions with energies of the order of exchange splitting. In the later material, the collective longitudinal magnetization fluctuations feature well defined energies and long life times for small momenta and appear below the particle-hole continuum. The modes become strongly Landau-damped for growing wave-vectors. We relate our theoretical findings to existing experimental spin-polarized electron energy loss spectroscopy results. In bulk bcc Fe, the longitudinal magnetic modes appear above the typical energies of transverse spin-waves, have energies comparable with the Stoner spin-flip excitation continuum, and are order of magnitude less energetic than the charge dynamics.
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the electronic and magnetic properties of X (X = Ga, In, As, Sb) atoms doped SnSe monolayer. The calculated electronic structures show that Ga-doped system maintains semiconducting property while In-doped SnSe monolayer is half-metal. The As- and Sb- doped SnSe systems present the characteristics of n-type semiconductor. Moreover, all considered substitutional doping cases induce magnetic ground states with the magnetic moment of 1{mu}B. In addition, the calculated formation energies also show that four types of doped systems are thermodynamic stable. These results provide a new route for the potential applications of doped SnSe monolayer in 2D photoelectronic and magnetic semiconductor devices.
Using a combination of Density Functional Theory, mean-field analysis and exact diagonalization calculations we reveal the emergence of a dimerized charge ordered state in TMTTF$_2$-PF$_6$ organic crystal. The interplay between charge and spin order leads to a rich phase diagram. Coexistence of charge ordering with a structural dimerization results in a ferroelectric phase, which has been observed experimentally. The tendency to the dimerization is magnetically driven revealing TMTTF$_2$-PF$_6$ as a multiferroic material.
We present first principles calculations of the magnetic and orbital properties of Ba$_2$NaOsO$_6$ (BNOO), a 5$d^1$ Mott insulator with strong spin orbit coupling (SOC) in its low temperature emergent quantum phases. Our computational method takes into direct consideration recent NMR results that established that BNOO develops a local octahedral distortion preceding the formation of long range magnetic order. We found that the two-sublattice canted ferromagnetic ground state identified in Lu etal, Nature Comm. {bf 8}, 14407 (2017) is accompanied by a two-sublattice staggered orbital ordering pattern in which the $t_{2g}$ orbitals are selectively occupied as a result of strong spin orbit coupling. The staggered orbital order found here using first principles calculations asserts the previous proposal of Chen etal, Phys. Rev. B {bf 82}, 174440 (2010) and Lu etal, Nature Comm. {bf 8}, 14407 (2017), that two-sublattice magnetic structure is the very manifestation of staggered quadrupolar order. Therefore, our results affirm the essential role of multipolar spin interactions in the microscopic description of magnetism in systems with locally entangled spin and orbital degrees of freedom.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
