Pressure controllable phase transition in MoTe2 by the interlayer band occupancy

High pressure can effectively control the phase transition of MoTe₂ in experiment, but the mechanism is still unclear. In this work, we show by first-principles calculations that the phase transition is suppressed and $1T^{\prime }$ phase becomes more stable under high pressure, which originates from the pressure-induced change of the interlayer band occupancies near the Fermi energy. Specifically, the interlayer states of $1T^{\prime }$ phase tend to be fully occupied under high pressure, while they keep partially occupied for the $T_d$ phase. The increase of the band occupancies makes the $1T^{\prime }$ phase more favorable in energy and prevents the structure changing from $1T^{\prime }$ to $T_d$ phase. Moreover, we also analyze the superconductivity under high pressure based on BCS theory by calculating the density of states and phonon spectra. Our results may shed some light on understanding the relationship between the interlayer band occupancy and crystal stability of MoTe₂ under high pressures.     

Evolution of metallization and superconductivity in solid hydrogen

Inspired by the recent experimental reports of metallic hydrogen [Science 355 (2017) 715, Nature, 577 (2020) 631], we have reexamined the metallization and superconductivity of solid hydrogen in the pressure range of interest. Based on high quality calculations with zero-point vibrations and van der Waals (vdW) corrections, hydrogen is disclosed to metallize at about 485 GPa via the phase transition from insulate molecular C2/c-24 to metallic molecular Cmca-4, then dissociate into atomic phase with increasing pressure to 600 GPa. Further analyses demonstrate that vdW interaction can reduce the H-H distances in the metallic molecular Cmca-4, thus pulling down the contributions from phonon frequencies and electronic structures to electron-phonon coupling λ, and resulting in the declining superconducting $T_{\mathrm{c}}$. Meanwhile, slightly influence on these cases can be found in metallic atomic I4₁/amd by vdW correction. Our results indicate that aspirational room-temperature superconductivity in solid hydrogen requires a high pressure beyond 600 GPa.     

Field-induced spin-polarized electronic and optical properties of armchair stanene nanoribbons

Electronic and optical properties of armchair stanene nanoribbons are studied within the $s{p}^3$ tight-binding model including spin-orbit coupling in the presence of in-plane electric field. Electric field strongly modulates energy dispersions leading to a zero-gap transition, shift in edge-states, and exhibition of spin-splitting states. Then, the complex dielectric functions in the long wavelength limit is calculated from the gradient approximation. More field-induced transition channels exhibit richer optical spectra which further reveal spin-polarized feature at low frequency. Prominent plasmons in loss spectra come from π–σ mixing orbital. The plasmon peak frequency and height are tuned by field strength. Also, the threshold plasmon frequency linearly decreases as electric field increases and it vanishes at critical field. The reflectance exhibits oscillatory behaviors and shows dip structures with sharp plasmon edge, undergoing a red-shift with increasing field. The calculated results fully show that field-modulations of electronic and optical properties strongly depend on nanoribbon's geometry.     

Insight into the magnetic behavior of Sr2IrO4: A spontaneous magnetization study

Sr₂IrO₄ is a weak ferromagnet where the spin arrangement is canted anti-ferromagnetic (AF). Moreover, the spin-structure coupling plays an important role in magnetic behavior of Sr₂IrO₄. In this concern the magnetization under zero applied field i.e. spontaneous magnetization would be interesting to study and would give insight into the novel magnetic behavior of Sr₂IrO₄. Sophisticated techniques like neutron diffraction, μSR etc has been used to understand the magnetic behavior of Sr₂IrO₄ under zero applied field. To understand the magnetic behavior we have performed field and temperature dependent magnetization study. The measured field and temperature dependent magnetic data is analyzed rigorously. We have attempted to understand the temperature dependance of spontaneous magnetization, remanent magnetization and coercive force. We observe that the spontaneous magnetization extracted from Arrott plot shows that the Sr₂IrO₄ is not an ideal ferromagnet. The temperature dependent coercive field follows Guant's model of strong domain wall pinning. Our investigation explicit the temperature dependence of various magnetic properties shows the magnetic transitions from paramagnetic to ferromagnetic phase with $T_c$ around 225 K and a low temperature evolution of magnetic moment around $T_M～90$ K.     

Self-excited transverse combustion instabilities in a high pressure lean premixed jet flame

An experimental investigation of self-excited combustion instabilities in a high pressure, lean premixed natural gas jet flame is presented. The combustor is designed with optical access and is instrumented with high frequency pressure transducers at multiple axial and circumferential locations. OH*-chemiluminescence measurements performed at a frequency of 50 kHz were temporally synchronized with the acoustic measurements recorded from the pressure transducer array during the test. Two representative test conditions are analyzed in detail: Flame 1 (F1) that presents longitudinal mode dynamics $(p^{\prime }/p_c=3\%)$ and Flame 2 (F2) that presents high amplitude transverse instabilities $(p^{\prime }/p_c=15\%)$. Singular Spectrum Analysis (SSA) and Dynamic Mode Decomposition (DMD) analysis indicate a strong correlation of both instabilities to flame-vortex interactions. Longitudinal mode instabilities are correlated with axisymmetric vortex shedding about the combustor axis that result in periodic axial variations in heat release at the 1L frequency. Transverse mode instabilities correspond to asymmetric vortex shedding pattern that drive transverse variations in heat release at the fundamental 1T frequency of the combustion chamber. The phase relationship of the flame emission intensity and the chamber head-end pressure measurement at the 1T frequency indicates presence of a non-stationary transverse mode that rotates about the chamber axis at 55 Hz.     

Convective boson-fermion pairing mode in one-dimensional oscillating optical superlattice

A convective pairing mode of a boson-fermion mixture of ultracold atoms confined in an optical superlattice can be induced by the transformation between two optical superlattice configurations. This convective pairing mode only exists in discrete momentum vector zones for pairing energy gaps. The energy spectrum of gapped states is characterized by topological winding numbers. Two neighboring gapped states are bridged by an unstable chiral linear mode, which drives the boson-fermion pair into directional motion for a short period but remains static in the supersymmetric phase with time-reversal symmetry. The phase transition from a gapped mode to a gapless mode occurs at a critical temperature, whose distribution curve for chemical potential demonstrates a similar dome-like trend as that of high $T_c$ superconductor. The boson-fermion pairing may shed light on a possible mechanism of high-$T_c$ superconductivity.     

Ab initio study of the effect of thickness and epitaxial strain on the magnetic structure of NiMn freestanding films

The magnetic properties of tetragonal structure of stoichiometric NiMn alloy is investigated using density functional theory within the local spin density approximation. The system studied here, is a free standing film. The effect of thickness and epitaxial strain on the magnetic and structural properties is examined. It is found that while the magnetic moments of Mn surface atoms vary depending on the number of layers being odd (3.60 ${\mathrm{\mu }}_{\mathrm{B}}$) or even (3.55 ${\mathrm{\mu }}_{\mathrm{B}}$) the magnitude of the magnetic moment for surface Ni atoms is constant (0.11 ${\mathrm{\mu }}_{\mathrm{B}}$). By applying epitaxial strain on the slabs, it was observed, for the first time, that the magnetic phase of NiMn films changes from “A-type-like” ferrimagnetic for compressive strains to “G-type-like” ferrimagnetic for tensile strains.     

Exchange bias behavior and magnetocaloric effect in Ni2In-type Mn7Sn4 alloy

In this work, the exchange bias behavior and magnetocaloric effect have been studied in Mn₇Sn₄ alloy. The X-ray powder diffraction pattern recorded at room temperature indicates that the sample crystallizes in a single phase with Ni₂In-type hexagonal structure (space group $P{6}_3/\mathit{mmc}$). The maximum magnetic entropy change value across paramagnetic/ferrimagnetic transition is about 3.3 J kg⁻¹ K⁻¹ under the magnetic field change of ${\mu }_0\mathrm{\Delta }H=0\text{-}5\text{T}$. With further cooling, the reentrant spin-glass-like state is obtained below 150 K, for which the exchange bias effect has been observed. The exchange bias field is ∼7.8 mT and ∼6.7 mT at $T=10\text{K}$ when the cooling field is ${\mu }_0{H}_{\mathrm{CF}}=0.1\text{T}$ and 0.5 T, respectively. The magnetic behavior and the origin of exchange bias in Mn₇Sn₄ are discussed.     

Nonlinear power loss in the oscillations of coated and uncoated bubbles: Role of thermal,radiation and encapsulating shell damping at various excitation pressures

This study presents the fundamental equations governing the pressure dependent disipation mechanisms in the oscillations of coated bubbles. A simple generalized model (GM) for coated bubbles accounting for the effect of compressibility of the liquid is presented. The GM was then coupled with nonlinear ODEs that account for the thermal effects. Starting with mass and momentum conservation equations for a bubbly liquid and using the GM, nonlinear pressure dependent terms were derived for power dissipation due to thermal damping (Td), radiation damping (Rd) and dissipation due to the viscosity of liquid (Ld) and coating (Cd). The pressure dependence of the dissipation mechanisms of the coated bubble have been analyzed. The dissipated energies were solved for uncoated and coated 2–20 $\mathrm{\mu }\text{m}$ in bubbles over a frequency range of $0.25f_r-2.5f_r$ ($f_r$ is the bubble resonance) and for various acoustic pressures (1 kPa-300 kPa). Thermal effects were examined for air and C3F8 gas cores. In the case of air bubbles, as pressure increases, the linear thermal model looses accuracy and accurate modeling requires inclusion of the full thermal model. However, for coated C3F8 bubbles of diameter 1–8 $\mathrm{\mu }\text{m}$, which are typically used in medical ultrasound, thermal effects maybe neglected even at higher pressures. For uncoated bubbles, when pressure increases, the contributions of Rd grow faster and become the dominant damping mechanism for pressure dependent resonance frequencies (e.g. fundamental and super harmonic resonances). For coated bubbles, Cd is the strongest damping mechanism. As pressure increases, Rd contributes more to damping compared to Ld and Td. For coated bubbles, the often neglected compressibility of the liquid has a strong effect on the oscillations and should be incorporated in models. We show that the scattering to damping ratio (STDR), a measure of the effectiveness of the bubble as contrast agent, is pressure dependent and can be maximized for specific frequency ranges and pressures.     

Impact of non-ideal transport modeling on supercritical flow simulation

The simulation of a supercritical fluid flow requires sophisticated models for real gas thermodynamic and non-ideal phenomena. They both are presently addressed through the simulation of a non-reacting and reacting high pressure H₂/O₂ splitter-plate configuration. In particular, the diffusion velocity of species is evaluated through the gradient of chemical potential (${\mathbf{d}}_l^{\text{NI}}=X_l{\left(?{\mu }_l\right)}_T$) expressed with the Peng–Robinson equation of state, or with the classical low-pressure approach ${\mathbf{d}}_l^{\mathrm{I}}=?X_l,$ which only uses the gradient of the lth species molar fraction, X_l. In addition, the high pressure binary diffusion coefficients are estimated by the correction of Kurochkin et al. or with the Takahashi approach. The results for the non-reaction case are consistent with the literature for mean and rms values using ${\mathbf{d}}_l^{\mathrm{I}}$. The use of ${\mathbf{d}}_l^{\text{NI}}$ has a limited impact but the temperature profiles become steeper. In the reactive case, the two approaches lead to a difference of 50 K on the average temperature just downstream of the injector and about 100 K further downstream. A non-ideal transport is then required for the modeling of supercritical flow simulation.     

Numerical simulation of magnetic fluid hyperthermia based on multiphysics coupling and recommendation on preferable treatment conditions

In this study, we established a multiphysics coupling model of magnetic fluid hyperthermia (MFH), using complex magnetic permeability to solve the magnetic losses of magnetic nanoparticles (MNPs). The experiments were performed to verify the validity of numerical coupling method. The optimal treatment time (OTT) was regarded as the time required for the lowest temperature point of the tumor to attain the damage criteria. The OTT increased by about 42 s as the tumor radius increased by 1 cm, and decreased by 10 s for the increase in MNP dose per gram of tumor by 1 mg. To achieve cost-effective therapies under moderate treatment conditions, the preferable ranges of external magnetic field intensity H₀ and frequency f, MNP radius R and volume fraction $?$ are 3–11 kA/m, 200–500 kHz, 8–10 nm, and 5%–10%, respectively. It is greatly encouraged to adopt the combination of higher H₀ (8–11 kA/m) and lower f (200–300 kHz), and the conjunction of higher R and $?$. There was a slight thermal damage to normal tissues due to eddy current loss. In conclusion, MFH can provide an excellent therapeutic effect for deep tumors.     

Theoretical study of the effect of the Coulomb blockade and Kondo resonance in the density of states using self-consistent field approximation

In a recent paper, we theoretically investigated the density of states of the composite channel–contact system in the Coulomb and Kondo regimes using the self-consistent field approximation. There are the main experimental observations of vibration features in the Coulomb blockade [H. Park et al., Nature (London) 407, 57 (2000)] and Kondo [L. H. Yu et al., Phys. Rev. Lett. 93, 266802 (2004)] regimes. In the Kondo regime, our results show that one peak at $E=\mu$ can be observed in the density of states at low temperatures (0.0026 eV ≤ k_BT ≤ 0.0000026 eV). Also, the real part of ∑₃ has one minimum peak at $E=-\mu$ and the real par of ∑₂ has one maximum peak at $E=-\mu$ for 0.01 ≤ μ ≤ 0.07 in the Kondo regime at low temperatures.