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Register a new userCalculated phonon modes, infrared and Raman spectra in orthorhombic $alpha$-MoO$_3$ and monolayer MoO$_3$
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Orhorhombic $alpha$-MoO$_3$ is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultrathin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes which can be measured by a combination of infared and Raman spectroscopy. The polarization dependent spectra are simulated. Calculations are also performed for a monolayer form in which double layers of Mo$_2$O$_6$ which are weakly van der Waals bonded in the $alpha$-structure are isolated. Shift in phonon frequencies are analyzed.
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The infrared (IR) reflectivity spectra of orthorhombic manganese perovskites PrMnO$_3$ and CaMnO$_3$ are studied in the frequency range of optical phonon modes at temperatures varying from 300 to 4 K. The IR phonon spectra of these two materials are analyzed by a fitting procedure based on a Lorentz model, and assigned to definite vibrational modes of $Pnma$ structures by comparison with the results of lattice dynamical calculations. The calculations have been performed in the framework of a shell model using short range Born-Mayer-Buckingham and long range Coulomb potentials, whose parameters have been optimized in order that the calculated Raman and IR active phonon frequencies, and lattice parameters match with their experimental values. We find a close correspondence between the values of the IR phonon frequencies of PrMnO$_3$ and CaMnO$_3$, which shows that the substitution of the Pr$^{3+}$ ions with Ca$^{2+}$ results in a reduction of the frequency of medium- and high-energy IR phonons, and an increase of the frequency of those of low-energy. Nevertheless, the experimentally obtained IR phonon amplitudes of the two materials appear to be unrelated. A comparative study of the vibrational patterns of these modes reveals that most of them correspond to complex atomic vibrations significantly different from PrMnO$_3$ to CaMnO$_3$ which cannot be assigned only to a given type of vibration (external, bending, or stretching modes). In particular, these results confirm that the structure of CaMnO$_3$ is quite far from the ideal (cubic) perovskite structure.
Molybdenum trioxide (MoO$_3$) in-plane anisotropy has increasingly attracted the attention of the scientific community in the last few years. Many of the observed in-plane anisotropic properties stem from the anisotropic refractive index and elastic constants of the material but a comprehensive analysis of these fundamental properties is still lacking. Here we employ Raman and micro-reflectance measurements, using polarized light, to determine the angular dependence of the refractive index of thin MoO$_3$ flakes and we study the directional dependence of the MoO$_3$ Youngs modulus using the buckling metrology method. We found that MoO$_3$ displays one of the largest in-plane anisotropic mechanical properties reported for 2D materials so far.
Macroscopic magnetic properties and microscopic magnetic structure of Rb$_2$Mn$_3$(MoO$_4$)$_3$(OH)$_2$ (space group $Pnma$) are investigated by magnetization, heat capacity and single-crystal neutron diffraction measurements. The compounds crystal structure contains bond-alternating [Mn$_3$O$_{11}$]$^{infty}$ chains along the $b$-axis, formed by isosceles triangles of Mn ions occupying two crystallographically nonequivalent sites (Mn1 site on the base and Mn2 site on the vertex). These chains are only weakly linked to each other by nonmagnetic oxyanions. Both SQUID magnetometry and neutron diffraction experiments show two successive magnetic transitions as a function of temperature. On cooling, it transitions from a paramagnetic phase into an incommensurate phase below 4.5~K with a magnetic wavevector near ${bf k}_{1} = (0,~0.46,~0)$. An additional commensurate antiferromagnetically ordered component arises with ${bf k}_{2} = (0,~0,~0)$, forming a complex magnetic structure below 3.5~K with two different propagation vectors of different stars. On further cooling, the incommensurate wavevector undergoes a lock-in transition below 2.3~K. The experimental results suggest that the magnetic superspace group is $Pnma.1(0b0)s0ss$ for the single-${bf k}$ incommensurate phase and is $Pnma(0b0)00s$ for the 2-${bf k}$ magnetic phase. We propose a simplified magnetic structure model taking into account the major ordered contributions, where the commensurate ${bf k}_{2}$ defines the ordering of the $c$-axis component of Mn1 magnetic moment, while the incommensurate ${bf k}_{1}$ describes the ordering of the $ab$-plane components of both Mn1 and Mn2 moments into elliptical cycloids
The biaxial van der Waals semiconductor $alpha$-phase molybdenum trioxide ($alpha$-MoO$_3$) has recently received significant attention due to its ability to support highly anisotropic phonon polaritons (PhPs) -infrared (IR) light coupled to lattice vibrations in polar materials-, offering an unprecedented platform for controlling the flow of energy at the nanoscale. However, to fully exploit the extraordinary IR response of this material, an accurate dielectric function is required. Here, we report the accurate IR dielectric function of $alpha$-MoO$_3$ by modelling far-field, polarized IR reflectance spectra acquired on a single thick flake of this material. Unique to our work, the far-field model is refined by contrasting the experimental dispersion and damping of PhPs, revealed by polariton interferometry using scattering-type scanning near-field optical microscopy (s-SNOM) on thin flakes of $alpha$-MoO$_3$, with analytical and transfer-matrix calculations, as well as full-wave simulations. Through these correlative efforts, exceptional quantitative agreement is attained to both far- and near-field properties for multiple flakes, thus providing strong verification of the accuracy of our model, while offering a novel approach to extracting dielectric functions of nanomaterials, usually too small or inhomogeneous for establishing accurate models only from standard far-field methods. In addition, by employing density functional theory (DFT), we provide insights into the various vibrational states dictating our dielectric function model and the intriguing optical properties of $alpha$-MoO$_3$.
We report a comparative Raman spectroscopic study of the quasi-one-dimensional charge-density-wave systems ab (A = K, Rb). The temperature and polarization dependent experiments reveal charge-coupled vibrational Raman features. The strongly temperature-dependent collective amplitudon mode in both materials differ by about 3 cm, thus revealing the role of alkali atom. We discus the observed vibrational features in terms of charge-density-wave ground state accompanied by change in the crystal symmetry. A frequency-kink in some modes seen in bb between T = 80 K and 100 K supports the first-order lock-in transition, unlike rb. The unusually sharp Raman lines(limited by the instrumental response) at very low temperatures and their temperature evolution suggests that the decay of the low energy phonons is strongly influenced by the presence of the temperature dependent charge density wave gap.
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