# Physics - Other Publications (50)

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## Physics - Other Publications

We derive exact analytical solution of the Shockley-Queisser (SQ) model and present all photovoltaic (PV) characteristics in compact and convenient form via the Lambert W function. We show that the SQ condition of chemical of equilibrium between photocarriers and emitted phonons leads to a new thermodynamic relation between the maximal conversion efficiency and the photo-induced chemical potential. Also, we consider kinetics of PV conversion and establish relation between the photocarrier collection time and photocarrier lifetime. Read More

We have investigated co-directional and contra-directional couplings between spin wave and acoustic wave in one-dimensional periodic structure (magphonic crystal). The system consists of two ferromagnetic layers alternating in space. We have taken into consideration materials commonly used in magnonics: yttrium iron garnet, CoFeB, permalloy, and cobalt. Read More

Three dimensional (3D) topology optimization problems always involve huge numbers of Degrees of Freedom (DOFs) in finite element analysis (FEA) and design variables in numerical optimization, respectively. This will inevitably lead to large computational efforts in the solution process. In the present paper, an efficient and explicit topology optimization approach which can reduce not only the number of design variables but also the number of degrees of freedom in FEA is proposed based on the Moving Morphable Voids (MMVs) solution framework. Read More

We study the Bose-Einstein condensation of photons in a plasma, where we include the cases of both transverse photons and plasmons. We consider four-wave mixing processes of photon and plasmon modes in a relativistic isotropic plasma to determine the coupling constant to lowest order. We further show that photon condensation is possible in an unbounded plasma because, in contrast with other optical media, plasmas introduce an effective photon mass. Read More

Access to collective excitations lies at the heart of our understanding of quantum many-body systems. We study the Higgs and Goldstone modes in a supersolid quantum gas that is created by coupling a Bose-Einstein condensate symmetrically to two optical cavities. The cavity fields form a U(1)-symmetric order parameter that can be modulated and monitored along both quadratures in real time. Read More

We consider a spin-1/2 Ising-XYZ distorted diamond chain with the XYZ interaction between the interstitial Heisenberg dimers, the nearest-neighbor Ising coupling between the nodal and interstitial spins, respectively, and the second-neighbor Ising coupling between the nodal spins. The ground-state phase diagram of the spin-1/2 Ising-XYZ distorted diamond chain exhibits several intriguing phases due to the XY anisotropy and the second-neighbor interaction, whereas the model can be exactly solved using the transfer-matrix technique. The quantum entanglement within the Heisenberg spin dimers is studied through a bipartite measure concurrence, which is calculated from a relevant reduced density operator. Read More

Silicon-based quantum logic is a promising technology to implement universal quantum computing. It is widely believed that a millikelvin cryogenic environment will be necessary to accommodate silicon-based qubits. This prompts a question of the ultimate scalability of the technology due to finite cooling capacity of refrigeration systems. Read More

MoTe_2, with the orthorhombic T_d phase, is a new type (type-II) of Weyl semimetal, where the Weyl Fermions emerge at the boundary between electron and hole pockets. Non-saturating magnetoresistance (MR), and superconductivity were also observed in T_d-MoTe_2. Understanding the superconductivity in T_d-MoTe_2, which was proposed to be topologically non-trivial, is of eminent interest. Read More

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: $E_{\rm xc}[\rho,{\bf m}]$. However, it is also correct to define the functional in terms of the curl of ${\bf m}$ for physical external fields: $E_{\rm xc}[\rho,\nabla\times{\bf m}]$. The exchange-correlation magnetic field, ${\bf B}_{\rm xc}$, then becomes source-free. Read More

The extremely high power densities and short durations of single pulses of x-ray free electron lasers (XFELs) have opened new opportunities in atomic physics, where complex excitation-relaxation chains allow for high ionization states in atomic and molecular systems, and in dense plasma physics, where XFEL heating of solid-density targets can create unique dense states of matter having temperatures on the order of the Fermi energy. We focus here on the latter phenomena, with special emphasis on the problem of optimum target design to achieve high x-ray heating into the warm dense matter (WDM) state. We report fully three-dimensional simulations of the incident x-ray pulse and the resulting multielectron relaxation cascade to model the spatial energy density deposition in multicomponent targets, with particular focus on the effects of nonlocal heat transport due to the motion of high energy photoelectrons and Auger electrons. Read More

**Authors:**T. J. S. Munsie, M. N. Wilson, A. Millington, C. M. Thompson, R. Flacau, C. Ding, Z. Gong, S. Guo, A. A. Aczel, H. B. Cao, T. J. Williams, H. A. Dabkowska, F. Ning, J. E. Greedan, G. M. Luke

**Category:**Physics - Other

Neutron diffraction and muon spin relaxation ($\mu$SR) studies are presented for the newly characterized polymorph of NiNb$_2$O$_6$ ($\beta$-NiNb$_2$O$_6$) with space group P4$_2$/n and $\mu$SR data only for the previously known columbite structure polymorph with space group Pbcn. The magnetic structure of the P4$_2$/n form was determined from neutron diffraction using both powder and single crystal data. Powder neutron diffraction determined an ordering wave vector $\vec{k}$ = ($\frac{1}{2},\frac{1}{2},\frac{1}{2}$). Read More

Physics based analytic equations for charge carrier profile and current density are derived by solving the carrier transport and the continuity equations for organic diodes. Using the analytic models a physics based method is developed to extract the built-in potential $V_{bi}$ from current density-voltage ($J$-$V$) characteristics. The proposed method is thoroughly validated using numerical simulation results. Read More

Iodine (I$_2$) molecules embedded in He nanodroplets are aligned by a 160 ps long laser pulse. The highest degree of alignment, occurring at the peak of the pulse and quantified by $\langle \cos^2 \theta_{2D} \rangle$, is measured as a function of the laser intensity. The results are well described by $\langle \cos^2 \theta_{2D} \rangle$ calculated for a gas of isolated molecules each with an effective rotational constant of 0. Read More

We present a three-dimensional Ising model where lines of equal spins are frozen in such that they form an ordered framework structure. The frame spins impose an external field on the rest of the spins (active spins). We demonstrate that this "porous Ising model" can be seen as a minimal model for condensation transitions of gas molecules in metal-organic frameworks. Read More

Recently it was shown that an impurity exchanging orbital angular momentum with a surrounding bath can be described in terms of the angulon quasiparticle [Phys. Rev. Lett. Read More

Mobile impurity atoms immersed in Bose-Einstein condensates provide a new platform for exploring Bose polarons. Recent experimental advances in the field of ultracold atoms make it possible to realize such systems with highly tunable microscopic parameters and to explore equilibrium and dynamical properties of polarons using a rich toolbox of atomic physics. In this paper we present a detailed theoretical analysis of Bose polarons in one dimensional systems of ultracold atoms. Read More

We use a non-perturbative renormalization group approach to develop a unified picture of the Bose polaron problem, where a mobile impurity is strongly interacting with a surrounding Bose-Einstein condensate (BEC). A detailed theoretical analysis of the phase diagram is presented and the polaron-to-molecule transition is discussed. For attractive polarons we argue that a description in terms of an effective Fr\"ohlich Hamiltonian with renormalized parameters is possible. Read More

We review numerical studies of quantum turbulence. Quantum turbulence is currently one of the most important problems in low temperature physics and is actively studied for superfluid helium and atomic Bose--Einstein condensates. A key aspect of quantum turbulence is the dynamics of condensates and quantized vortices. Read More

Collective modes manifest themselves in a variety of different physical systems ranging from superconductors to superfluid $^{3}$He. The collective modes are generated via the Higgs-Anderson mechanism that is based on the symmetry breaking double well potential. Recently collective modes were explored in superconducting NbN and InO in the presence of a strong terahertz laser field. Read More

We present a one-parameter family of mathematical models describing the dynamics of polarons in linear periodic structures such as polypeptides. By tuning the parameter, we are able to recover the Davydov and the Scott models. We describe the physical significance of this parameter. Read More

We report a theoretical study of the second harmonic generation in a noncollinearly magnetized system with equilibrium spin current. The hydrodynamic model is used to unravel the mechanism of a novel effect of the double frequency signal generation due to the spin current. According to our calculations, this second harmonic response appears due to the "non-adiabatic" spin polarization of the conduction electrons induced by the oscillations in the non-uniform magnetization forced by the electric field of the electromagnetic wave. Read More

BaZrO3 exhibits excellent proton conductivity and good high-temperature stability. It is therefore a promising electrolyte material for solid oxide fuel cells. The stability of BaZrO3 at high temperatures is generally explained by the low diffusivity of the O vacancy. Read More

We critically review the literature on the Debye absorption peak of liquid water and the excess response found on the high frequency side of the Debye peak. We find a lack of agreement on the microscopic phenomena underlying both of these features. To better understand the molecular origin of Debye peak we ran large scale molecular dynamics simulations and performed several different distance-dependent decompositions of the low frequency dielectric spectra, finding that it involves processes that take place on scales of 1-2 nm. Read More

The Hall resistance obtained in liquid gated Hall effect measurement of graphene demonstrates a higher sensitivity than the sheet resistance and the gate-source current for L-histidine of different concentrations in the pM range. This indicates that the extra information offered by the liquid gated Hall measurement of graphene can improve the sensitivity of the transistor-based potentiometric biosensors, and it could also be a supplementary method to the amperometric techniques for electrochemically inactive molecules. Further analysis of the system suggests that the asymmetry of the electron-hole mobility induced by the ions in the liquid serves as the sensing mechanism. Read More

We apply the theory of optimal control to the dynamics of two "Gmon" qubits, with the goal of preparing a desired entangled ground state from an initial unentangled one. Given an initial state, a target state, and a Hamiltonian with a set of permissible controls, can we reach the target state with coherent quantum evolution and, in that case, what is the minimum time required? The adiabatic theorem provides a far from optimal solution in the presence of a spectral gap. Optimal control yields the fastest possible way of reaching the target state and helps identify unreachable states. Read More

At air-water interfaces, the Lifshitz interaction by itself does not promote ice growth. On the contrary, we find that the Lifshitz force promotes the growth of an ice film, up to 1-8 nm thickness, near silica-water interfaces at the triple point of water. This is achieved in a system where the combined effect of the retardation and the zero frequency mode influences the short-range interactions at low temperatures, contrary to common understanding. Read More

Rydberg atoms have attracted considerable interest due to their huge interaction among each other and with external fields. They demonstrate characteristic scaling laws in dependence on the principal quantum number $n$ for features such as the magnetic field for level crossing. While bearing striking similarities to Rydberg atoms, fundamentally new insights may be obtained for Rydberg excitons, as the crystal environment gives easy optical access to many states within an exciton multiplet. Read More

The total magnetic energy of Lithium ferrite thin films was determined using the classical Heisenberg Hamiltonian. The short range magnetic dipole interactions between spins within one unit cell and the interactions between spins in two adjacent unit cells have been determined in order to find the total magnetic energy of lithium ferrite films. Only the spin pairs with separation less than cell constant have been taken into account to calculate dipole interaction and spin exchange interaction. Read More

Randomization of the trap state of defects present at the gate Si-SiO$_2$ interface of MOSFET is responsible for the low-frequency noise phenomena such as Random Telegraph Signal (RTS), burst, and 1/\textit{f} noise. In a previous work, theoretical modelling and analysis of the RTS noise in MOS transistor was presented and it was shown that this 1/\textit{f} noise can be reduced by decreasing the duty cycle ($f_{D}$) of switched biasing signal. In this paper, an extended analysis of this 1/\textit{f} noise reduction model is presented and it is shown that the RTS noise reduction is accompanied with shift in the corner frequency ($f_{c}$) of the 1/\textit{f} noise and the value of shift is a function of continuous ON time ({$T_{on}$}) of the device. Read More

The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital self-interaction correction (FLOSIC) solves the size-extensivity problem, allowing its use in periodic systems and resulting in better accuracy in finite systems. Although the previously published FLOSIC algorithm [J. Read More

The domain-area distribution in the phase transition dynamics of $Z_2$ symmetry breaking is studied for quasi-two-dimensional multi-component superfluids. The distribution is divided into microscopic and macroscopic regimes with distinct power-law exponents. The macroscopic regime universally exhibits Fischer's law in percolation theory, while the microscopic regime depends on the microscopic dynamics of the system. Read More

Optical properties of color centers in diamond have been the subject of intense research due to their promising applications in quantum photonics. In this work we study the optical properties of Xe related color centers implanted into nitrogen rich (type IIA) and an ultrapure, electronic grade diamond. The Xe defect has two zero phonon lines at ~ 794 and 811 nm, which can be effectively excited using both green and red excitation, however, its emission in the nitrogen rich diamond is brighter. Read More

I present the exact solution of a toy model for gravitationally induced decoherence. The toy model has Hamiltonian resembling optomechanical systems. It is an oscillator system coupled through its energy to an oscillator heat bath. Read More

We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for perfectly ordered crystals, predict an MAE of $\sim 3.0$ meV per formula unit, which is significantly larger than experimentally measured values. Read More

We investigate the dynamics of a spin-orbit (SO) coupled BECs in a time dependent harmonic trap and show the dynamical system to be completely integrable by constructing the Lax pair. We then employ gauge transformation approach to witness the rapid oscillations of the condensates for a relatively smaller value of SO coupling in a time independent harmonic trap compared to their counterparts in a transient trap. Keeping track of the evolution of the condensates in a transient trap during its transition from confining to expulsive trap, we notice that they collapse in the expulsive trap. Read More

Strong inter-particle interactions between polaritons have traditionally stemmed from their exciton component. In this work, we impart a strong photonic nonlinearity to a polaritonic mode by embedding a nonlinear polymethine dye within a high-Q all-metal microcavity. We demonstrate nonlinear microcavities operating in the ultrastrong coupling regime with a normalized coupling ratio of 62\%, the highest reported to date. Read More

Energy dissipation in sheared dry and wet granulates is explored experimentally and computationally as a function of confining pressure $P_{\rm cf}$. For vanishing confining pressure, $P_{\rm cf} \rightarrow 0$, the energy dissipation fades in the case of dry granulates. In the case of wet granulates, a finite energy dissipation for $P_{\rm cf} \rightarrow 0$ is observed and explained quantitatively by a combination of two effects related to capillary forces: frictional resistance of the granulate in presence of an internal cohesion by virtue of attractive capillary forces and energy dissipation due to the rupture and reformation of liquid bridges. Read More

The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles calculations based on the Density Functional Theory, considering a standard Generalized Gradient Approximation functional but also, for the water dimer, hybrid and van-der-Waals corrected functionals. We compute structural, energetic, and electrostatic (induced molecular dipole moments) properties. In particular, Hydrogen bonds are characterized in terms of differential electron densities distributions and profiles, and of the shifts of the centres of Maximally localized Wannier Functions. Read More

Arising out of a Non-local non-relativistic BEC, we present an Analogue gravity model upto $\mathcal{O}(\xi^{2})$ accuracy in the presence of the quantum potential term for a canonical acoustic BH in $(3+1)$-d spacetime where the series solution of the free minimally coupled KG equation for the large length scale massive scalar modes is derived. We systematically address the issues of the presence of the quantum potential term being the root cause of a UV-IR coupling between short wavelength `primary' modes which are supposedly Hawking radiated through the sonic event horizon and the large wavelength `secondary' modes. In the quantum gravity experiments of analogue Hawking radiation in the laboratory, this UV-IR coupling is inevitable and one can not get rid of these large wavelength excitations which would grow over space by gaining energy from the short wavelength Hawking radiated modes. Read More

Formation of dressed light-matter states in optical structures, manifested as Rabi splitting of the eigen energies of a coupled system, is one of the key effects in quantum optics. In pursuing this regime with semiconductors, light is usually made to interact with excitons $-$ electrically neutral quasiparticles of semiconductors, meanwhile interactions with charged three-particle states $-$ trions $-$ have received little attention. Here, we report on strong interaction between plasmons in silver nanoprisms and charged excitons $-$ trions $-$ in monolayer tungsten disulphide (WS$_{2}$). Read More

The formalism of the reduced density matrix is pursued in both length and velocity gauges of the perturbation to the crystal Hamiltonian. The covariant derivative is introduced as a convenient representation of the position operator. This allow us to write compact expressions for the reduced density matrix in any order of the perturbation and simplifies the calculations of non-linear opti- cal responses; as an example, we compute the first and third order contributions of the monolayer graphene. Read More

Intersubband (ISB) polarons result from the interaction of an ISB transition and the longitudinal optical (LO) phonons in a semiconductor quantum well (QW). Their observation requires a very dense two dimensional electron gas (2DEG) in the QW and a polar or highly ionic semiconductor. Here we show that in ZnO/MgZnO QWs the strength of such a coupling can be as high as 1. Read More

We study an ensemble of strongly coupled electrons under continuous microwave irradiation interacting with a dissipative environment, a problem of relevance to the creation of highly polarized non-equilibrium states in nuclear magnetic resonance. We analyse the stationary states of the dynamics, described within a Lindblad master equation framework, at the mean-field approximation level. This approach allows us to identify steady state phase transitions between phases of high and low polarization controlled by the distribution of electronic interactions. Read More

The influence of possible magnetic inertia effects has recently drawn attention in ultrafast magnetization dynamics and switching. Here we derive rigorously a description of inertia in the Landau-Lifshitz-Gilbert equation on the basis of the Dirac-Kohn-Sham framework. Using the Foldy-Wouthuysen transformation up to the order of $1/c^4$ gives the intrinsic inertia of a pure system through the 2$^{\rm nd}$ order time-derivative of magnetization in the dynamical equation of motion. Read More

Within the shoving model of the glass transition, the relaxation time and the viscosity are related to the local cage rigidity. This approach can be extended down to the atomic-level in terms of the interatomic interaction, or potential of mean-force. We applied this approach to both real metallic glass-formers and model Lennard-Jones glasses. Read More

We address the time evolution of two- and three-dimensional nonrelativistic Gaussian wave packets in the presence of a weak external potential of arbitrary functional form. The focus of our study is the phenomenon of rotation of a Gaussian wave packet around its center of mass, as quantified by mean angular momentum computed relative to the wave packet center. Using a semiclassical approximation of the eikonal type, we derive an explicit formula for a time-dependent change of mean angular momentum of a wave packet induced by its interaction with a weak external potential. Read More

Magnetic skyrmions are topologically protected spin-whirl quasiparticles currently considered as promising components for ultra-dense memory devices. In the bulk they form lattices that are stable over just a few Kelvin below the ordering temperature. This narrow stability range presents a key challenge for applications, and finding ways to tune the SkL stability over a wider phase space is a pressing issue. Read More

We construct a decomposition procedure for converting split-step quantum walks into ordinary quantum walks with alternating coins, and we show that this decomposition enables a feasible linear optical realization of split-step quantum walks by eliminating quantum-control requirements. As salient applications, we show how our scheme will simulate Majorana modes and edge states. Read More

Recently the spectacular result was derived quantum mechanically that the total angular momentum of photons in light beams with finite lateral extensions can have half-integer quantum numbers. In a circularly polarized Gauss light beam it is half of the spin angular momentum which it would have in a respective infinitely extended wave. In another paper it was shown by a classical calculation that the magnetic moment induced by such a beam in a metal is a factor of two smaller than the one induced by a respective infinitely extended wave. Read More

We develop a generalization of the density functional theory + Hubbard $U$ (DFT+$U$) method to the excited-state regime, in the form of Hubbard $U$ corrected linear-response time-dependent DFT or 'TDDFT+$U$'. Combined with calculated linear-response Hubbard $U$ parameters, this represents a computationally light, first-principles method for the simulation of tightly-bound excitons on transition-metal ions and more generally. In detailed calculations on closed-shell nickel coordination complexes, we find that the exchange-like Hubbard $U$ correction to the TDDFT interaction kernel acts to substantially mitigate the excitation energy increase with $U$ in the underlying Kohn-Sham eigenvalues. Read More