Room-temperature superparamagnetism due to giant magnetic anisotropy in MoS_{S} defected single-layer MoS2_{2}

Room-temperature superparamagnetism due to a large magnetic anisotropy energy (MAE) of a single atom magnet has always been a prerequisite for nanoscale magnetic devices. Realization of two dimensional (2D) materials such as single-layer (SL) MoS$_{2}$, has provided new platforms for exploring magnetic effects, which is important for both fundamental research and for industrial applications. Here, we use density functional theory (DFT) to show that the antisite defect (Mo$_{S}$) in SL MoS$_{2}$ is magnetic in nature with a magnetic moment of $\mu$ of $\sim$ 2$\mu_{B}$ and, remarkably, exhibits an exceptionally large atomic scale MAE$=\varepsilon_{\parallel}-\varepsilon_{\perp}$ of $\sim$500 meV. Our calculations reveal that this giant anisotropy is the joint effect of strong crystal field and significant spin-orbit coupling (SOC). In addition, the magnetic moment $\mu$ can be tuned between 1$\mu_{B}$ and 3$\mu_{B}$ by varying the Fermi energy $\varepsilon_{F}$, which can be achieved either by changing the gate voltage or by chemical doping. We also show that MAE can be raised to $\sim$1 eV with n-type doping of the MoS$_{2}$:Mo$_{S}$ sample. Our systematic investigations deepen our understanding of spin-related phenomena in SL MoS$_{2}$ and could provide a route to nanoscale spintronic devices.Comment: 7 pages, 7 figure

Two-dimensional Fermionic Hong-Ou-Mandel Interference with Weyl Fermions

We propose a two-dimensional Hong-Ou-Mandel (HOM) type interference experiment for Weyl fermions in graphene and 3D topological insulators. Since Weyl fermions exhibit linear dispersion, similar to photons in vacuum, they can be used to obtain the HOM interference intensity pattern as a function of the delay time between two Weyl fermions. We show that while the Coulomb interaction leads to a significant change in the angle dependence of the tunneling of two identical Weyl fermions incident from opposite sides of a potential barrier, it does not affect the HOM interference pattern, in contrast to previous expectations. We apply our formalism to develop a Weyl fermion beam-splitter (BS) for controlling the transmission and reflection coefficients. We calculate the resulting time-resolved correlation function for two identical Weyl fermions scattering off the BS.Comment: 4 pages, 3 figure

Reply to the comment of Chudnovsky&Garanin on "Spin relaxation in Mn12-acetate"

Reply to the comment of E.M. Chudnovsky and D.A. Garanin on Europhys. Lett. 46, 692 (1999).Comment: 2 pages, Latex (europhys.sty

Optical signatures of states bound to vacancy defects in monolayer MoS2_2

We show that pristine MoS$_2$ single layer (SL) exhibits two bandgaps $E_{g\parallel}=1.9$ eV and $E_{g\perp}=3.2$ eV for the optical in-plane and out-of-plane susceptibilities $\chi_\parallel$ and $\chi_\perp$, respectively. In particular, we show that odd states bound to vacancy defects (VDs) lead to resonances in $\chi_\perp$ inside $E_{g\perp}$ in MoS$_2$ SL with VDs. We use density functional theory, the tight-binding model, and the Dirac equation to study MoS$_2$ SL with three types of VDs: (i) Mo-vacancy, (ii) S$_2$-vacancy, and (iii) 3$\times$MoS$_2$ quantum antidot. The resulting optical spectra identify and characterize the VDs.Comment: 5 pages, 5 figure

Electronic and Optical Properties of Vacancy Defects in Transition Metal Dichalcogenides

A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs i) $X$-vacancy, $X_{2}$-vacancy, and iii) $M$-vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn give rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, $\chi_{\parallel}$ and $\chi_{\perp}$. The effects of spin orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of $\sim\mu_{B}$) in MoSe$_{2}$ in the presence of Mo vacancy, which breaks the time reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the 2D Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both $\chi_{\parallel}$ and $\chi_{\perp}$.Comment: 14 pages, 11 figure

Dirac electrons in the presence of matrix potential barrier: application to graphene and topological insulators

Scattering of a 2D Dirac electrons on a rectangular matrix potential barrier is considered using the formalism of spinor transfer matrices. It is shown, in particular, that in the absence of the mass term, the Klein tunneling is not necessarily suppressed but occurs at oblique incidence. The formalism is applied to studying waveguiding modes of the barrier, which are supported by the edge and bulk states. The condition of existence of the uni-directionality property is found. We show that the band of edge states is always finite with massless excitations, while the spectrum of the bulk states, depending on parameters of the barrier, may consist of the infinite or finite band with both, massive and massless, low-energy excitations. The effect of the Zeeman term is considered and the condition of appearance of two distinct energy dependent directions corresponding to the Klein tunneling is found.Comment: published versio

Dynamics of large anisotropic spin in a sub-ohmic dissipative environment close to a quantum-phase transition

We investigate the dynamics of a large anisotropic spin whose easy-axis component is coupled to a bosonic bath with a spectral function J(\w)\propto \omega^s. Such a spin complex might be realized in a single-molecular magnet. Using the non-perturbative renormalization group, we calculate the line of quantum-phase transitions in the sub-ohmic regime ($s<1$). These quantum-phase transitions only occur for integer spin $J$. For half-integer $J$, the low temperature fixed-point is identical to the fixed-point of the spin-boson model without quantum-tunneling between the two levels. Short-time coherent oscillations in the spin decay prevail even into the localized phase in the sub-ohmic regime. The influence of the reorganization energy and the recurrence time on the decoherence in the absence of quantum-tunneling is discussed.Comment: 14 pages,7 figure

Two-dimensional fermionic Hong-Ou-Mandel interference with massless Dirac fermions

We propose a two-dimensional Hong-Ou-Mandel (HOM) type interference experiment for massless Dirac fermions in graphene and 3D topological insulators. Since massless Dirac fermions exhibit linear dispersion, similar to photons in vacuum, they can be used to obtain the HOM interference intensity pattern as a function of the delay time between two massless Dirac fermions. We show that while the Coulomb interaction leads to a significant change in the angle dependence of the tunneling of two identical massless Dirac fermions incident from opposite sides of a potential barrier, it does not affect the HOM interference pattern. We apply our formalism to develop a massless Dirac fermion beam splitter (BS) for controlling the transmission and reflection coefficients. We calculate the resulting time-resolved correlation function for two identical massless Dirac fermions scattering off the BS

Spin relaxation in Mn12-acetate

We present a comprehensive derivation of the magnetization relaxation in a Mn12-acetate crystal based on thermally assisted spin tunneling induced by quartic anisotropy and weak transverse magnetic fields. The overall relaxation rate as function of the magnetic field is calculated and shown to agree well with data including all resonance peaks. The Lorentzian shape of the resonances is also in good agreement with recent data. A generalized master equation including resonances is derived and solved exactly. It is shown that many transition paths with comparable weight exist that contribute to the relaxation process. Previously unknown spin-phonon coupling constants are calculated explicitly.Comment: 4 pages,4 EPS figures,LaTeX(europhys.sty);final version accepted for EP

Crystal Field -AS_z^2 Does Not Produce One-Phonon Transitions With Delta S_z=+-2 [Comment on EPL 46, 692 (1999) by Leuenberger and Loss]

Recently Leuenbeger and Loss suggested a theory of phonon-assisted relaxation in a molecular nanomagnet Mn-12 that "contrary to previous results is in reasonably good agreement ... with all experimental parameter values known so far". The purpose of this Comment is to show that the model of Leuenberger and Loss and its comparison with experiment are premised upon their incorrect use of the linear formula for the strain tensor. The spin-phonon coupling introduced by Leuenberger and Loss disappears if the nonlinear term in the strain tensor is taken into account.Comment: 2 pages, no figures, submitted to EP