First-principles materials design of CuInSe2-based high-efficiency photovoltaic solar cells

Based on ab initio   electronic structure calculations by self-interaction-corrected local-density-approximation (SIC-LDA) with the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA), we propose a materials design for high efficiency photovoltaic solar cells (PVSCs). It is shown that (i) the concentration dependence of the mixing energy of CuIn_1−xGa_xSe₂${\mathrm{CuIn}}_{1-x}{\mathrm{Ga}}_x{\mathrm{Se}}_2$ shows upward convexity, thus this system favors phase separation. Due to the type II band alignment between CuInSe₂${\mathrm{CuInSe}}_2$ and CuGaSe₂${\mathrm{CuGaSe}}_2$, efficient electron–hole separation is realized in decomposed phase of this system. (ii) CuIn_1−xZn_0.5xSn_0.5xSe₂${\mathrm{CuIn}}_{1-x}{\mathrm{Zn}}_{0.5x}{\mathrm{Sn}}_{0.5x}{\mathrm{Se}}_2$ has a direct band gap and no impurity state appears in the gap. Therefore, cost reduction is possible by using Zn and Sn instead of In. (iii) n-type CuAl_1−xSn_xS₂${\mathrm{CuAl}}_{1-x}{\mathrm{Sn}}_x{\mathrm{S}}_2$ and p-type Cu_1−xV_CuxAlS₂${\mathrm{Cu}}_{1-x}{\mathrm{V}}_{\mathrm{Cu}x}{\mathrm{AlS}}_2$ have negative activation energy for doped impurities and are expected to be low-resistive transparent conducting sulfides, which should be useful for CuInSe₂${\mathrm{CuInSe}}_2$-based PVSCs.     

On the Riemannian geometry of Seiberg–Witten moduli spaces

We construct a natural L²$L^2$-metric on the perturbed Seiberg–Witten moduli spaces _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$ of a compact 4-manifold M$M$, and we study the resulting Riemannian geometry of _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$. We derive a formula which expresses the sectional curvature of _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$ in terms of the Green operators of the deformation complex of the Seiberg–Witten equations. In case M$M$ is simply connected, we construct a Riemannian metric on the Seiberg–Witten principal U(1)$U\left(1\right)$ bundle P→_Mμ+$\mathfrak{P}\to {\mathfrak{M}}_{{\mu }^{+}}$ such that the bundle projection becomes a Riemannian submersion. On a Kähler surface M$M$, the L²$L^2$-metric on _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$ coincides with the natural Kähler metric on moduli spaces of vortices.     

The H2+ molecular ion: Low-lying states

Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in Turbiner and Olivares-Pilon (2011). The ten low-lying eigenstates of H₂⁺ of the quantum numbers (n,m,Λ,±)$(n,m,\Lambda ,\pm )$  with n=m=0$n=m=0$ at Λ=0,1,2$\Lambda =0,1,2$, with n=1$n=1$, m=0$m=0$ and n=0$n=0$, m=1$m=1$ at Λ=0$\Lambda =0$ of both parities are explored for all interproton distances R$R$. For all these states this approximation provides the relative accuracy ?10⁻⁵$?10^{-5}$ (not less than 5 s.d.) locally, for any real coordinate x$x$ in eigenfunctions, when for total energy E(R)$E\left(R\right)$ it gives 10-11 s.d. for R∈[0,50]$R\in [0,50]$  a.u. Corrections to the approximation are evaluated in the specially-designed, convergent perturbation theory. Separation constants are found with not less than 8 s.d. The oscillator strength for the electric dipole transitions E1$E1$ is calculated with not less than 6 s.d. A dramatic dip in the E1$E1$ oscillator strength f_{1sσg−3pσu}$f_{1s{\sigma }_g-3p{\sigma }_u}$ at R∼R_eq$R\sim R_{eq}$ is observed. The magnetic dipole and electric quadrupole transitions are calculated for the first time with not less than 6 s.d. in oscillator strength. For two lowest states (0,0,0,±)$(0,0,0,\pm )$ (or, equivalently, 1sσ_g$1s{\sigma }_g$ and 2pσ_u$2p{\sigma }_u$ states) the potential curves are checked and confirmed in the Lagrange mesh method within 12 s.d. Based on them the Energy Gap between 1sσ_g$1s{\sigma }_g$ and 2pσ_u$2p{\sigma }_u$ potential curves is approximated with modified Pade Re^−R[Pade(8/7)](R)$R{e}^{-R}\left[Pade(8/7)\right]\left(R\right)$ with not less than 4-5 figures at R∈[0,40]$R\in [0,40]$ a.u. Sum of potential curves E_1sσg+E_2pσu$E_{1s{\sigma }_g}+E_{2p{\sigma }_u}$ is approximated by Pade 1/R[Pade(5/8)](R)$1/R\left[Pade(5/8)\right]\left(R\right)$ in R∈[0,40]$R\in [0,40]$ a.u. with not less than 3-4 figures.     

Entanglement thresholds for displaying the quantum nature of teleportation

A protocol for transferring an unknown single qubit state evidences quantum features when the average fidelity of the outcomes is, in principle, greater than 2/3$2/3$. We propose to use the probabilistic and unambiguous state extraction scheme   as a mechanism to redistribute the fidelity in the outcome of the standard teleportation when the process is performed with an X$X$-state as a noisy quantum channel. We show that the entanglement of the channel is necessary but not sufficient in order for the average fidelity f_X$f_X$ to display quantum features, i.e., we find a threshold C_X$C_X$ for the concurrence of the channel. On the other hand, if the mechanism for redistributing fidelity is successful then we find a filterable outcome with average fidelity f_X,0$f_{X,0}$ that can be greater than f_X$f_X$. In addition, we find the threshold concurrence of the channel C_X,0$C_{X,0}$ in order for the average fidelity f_X,0$f_{X,0}$ to display quantum features and surprisingly, the threshold concurrence C_X,0$C_{X,0}$ can be less than C_X$C_X$. Even more, we find some special cases for which the threshold values become zero.     

Random matrix theory for transition strength densities in finite quantum systems: Results from embedded unitary ensembles

Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless fermion (or boson) systems, with say m$m$ fermions (or bosons) in N$N$ single particle states and interacting via k$k$-body interactions, we have EGUE(k$k$) [embedded GUE of k$k$-body interactions] with GUE embedding and the embedding algebra is U(N)$U\left(N\right)$. A finite quantum system, induced by a transition operator, makes transitions from its states to the states of the same system or to those of another system. Examples are electromagnetic transitions (then the initial and final systems are same), nuclear beta and double beta decay (then the initial and final systems are different), particle addition to or removal from a given system and so on. Towards developing a complete statistical theory for transition strength densities (transition strengths multiplied by the density of states at the initial and final energies), we have derived formulas for the lower order bivariate moments of the strength densities generated by a variety of transition operators. Firstly, for a spinless fermion system, using EGUE(k$k$) representation for a Hamiltonian that is k$k$-body and an independent EGUE(t$t$) representation for a transition operator that is t$t$-body and employing the embedding U(N)$U\left(N\right)$ algebra, finite-N$N$ formulas for moments up to order four are derived, for the first time, for the transition strength densities. Secondly, formulas for the moments up to order four are also derived for systems with two types of spinless fermions and a transition operator similar to beta decay and neutrinoless beta decay operators. In addition, moments formulas are also derived for a transition operator that removes k₀$k_0$ number of particles from a system of m$m$ spinless fermions. In the dilute limit, these formulas are shown to reduce to those for the EGOE version derived using the asymptotic limit theory of Mon and French (1975). Numerical results obtained using the exact formulas for two-body (k=2$k=2$) Hamiltonians (in some examples for k=3$k=3$ and 4$4$) and the asymptotic formulas clearly establish that in general the smoothed (with respect to energy) form of the bivariate transition strength densities take bivariate Gaussian form for isolated finite quantum systems. Extensions of these results to bosonic systems and EGUE ensembles with further symmetries are discussed.     

Cross sections for (d–t) neutron interaction with germanium isotopes

The cross sections for (n,x)$(n,x)$ reactions with Ge isotopes were measured at (d–t) neutron energies around 14 MeV with the activation technique using metal discs of natural composition. Calculations of detector efficiency, incident neutron spectrum and correction factors were performed with the Monte Carlo technique (MCNP4C code). Cross sections data are presented for ⁷⁰Ge(n,2n$n,2n$)⁶⁹Ge, ⁷⁴Ge(n,α$n,\alpha$)^71mZn, ⁷⁶Ge(n,2n$n,2n$)^75(m + g)Ge, ⁷⁰Ge(n,p$n,p$)⁷⁰Ga and ⁷²Ge(n,2n$n,2n$)^71gGe reactions. The cross section results for ⁷²Ge(n,2n$n,2n$)^71gGe reaction were reported for the first time. Some other cross sections were obtained with higher precision, including the ⁷⁰Ge(n,p$n,p$)⁷⁰Ga reaction. Theoretical calculations of excitation functions were performed with the TALYS-1.0 code and compared with the experimental cross section values. Data were included in the EXFOR database.     

The extended Higgs system in R-symmetric supersymmetry theories

The Higgs sector is extended in R  -symmetric supersymmetry theories by two iso-doublets R_d,u$R_{d,u}$ which complement the standard iso-doublets H_d,u$H_{d,u}$. We have analyzed masses and interactions of these novel states and describe their [non-standard] decay modes and their production channels at the LHC and e⁺e⁻$e^{+}{e}^{-}$ colliders.     

Mixed density wave state in quasi-2D organic conductor

The density wave phase of α-$\alpha \mathrm{-}$(BEDT-TTF)₂KHg(SCN)₄ was investigated by transport properties and magnetic susceptibility. The density wave transition was observed as a broad increase at T_DW$T_{\mathrm{DW}}$=9 K by resistance measurement. Temperature dependence of the static magnetic susceptibility χ$\chi$ shows a large Curie tail below 100 K. By subtracting the Curie component, we found that the magnetic susceptibility increases like weak ferromagnetism with decreasing temperature below 7.4 K. The gradual increase of χ$\chi$ below T_DW$T_{\mathrm{DW}}$ is not expected in simple CDW or SDW, where the magnetic susceptibility decreases with decreasing temperature due to the reduction of Pauli paramagnetic component. To explain the weak ferromagnetic behavior, we consider the coexistence of CDW and SDW. We propose a model of the mixed density wave, where CDW exists with antiferromagnetically coupled canting spins.     

On the parallel transport of the Ricci curvatures

Geometrical characterizations are given for the tensor R⋅S$R\cdot S$, where S$S$ is the Ricci tensor   of a (semi-)Riemannian manifold (M,g)$(M,g)$ and R$R$ denotes the curvature operator   acting on S$S$ as a derivation, and of the Ricci Tachibana tensor  _∧g⋅S${\wedge }_g\cdot S$, where the natural metrical operator  _∧g${\wedge }_g$ also acts as a derivation on S$S$. As a combination, the Ricci curvatures   associated with directions on M$M$, of which the isotropy determines that M$M$ is Einstein, are extended to the Ricci curvatures of Deszcz   associated with directions and planes on M$M$, and of which the isotropy determines that M$M$ is Ricci pseudo-symmetric in the sense of Deszcz.     

Non-Abelian fusion rules from an Abelian system

We demonstrate the emergence of non-Abelian fusion rules for excitations of a two dimensional lattice model built out of Abelian degrees of freedom. It can be considered as an extension of the usual toric code model on a two dimensional lattice augmented with matter fields. It consists of the usual C(Z_p)$\mathbb{C}\left({\mathbb{Z}}_p\right)$ gauge degrees of freedom living on the links together with matter degrees of freedom living on the vertices. The matter part is described by a n$n$ dimensional vector space which we call H_n$H_n$. The Z_p${\mathbb{Z}}_p$ gauge particles act on the vertex particles and thus H_n$H_n$ can be thought of as a C(Z_p)$\mathbb{C}\left({\mathbb{Z}}_p\right)$ module. An exactly solvable model is built with operators acting in this Hilbert space. The vertex excitations for this model are studied and shown to obey non-Abelian fusion rules. We will show this for specific values of n$n$ and p$p$, though we believe this feature holds for all n>p$n>p$. We will see that non-Abelian anyons of the quantum double of C(S₃)$\mathbb{C}\left(S_3\right)$ are obtained as part of the vertex excitations of the model with n=6$n=6$ and p=3$p=3$. Ising anyons are obtained in the model with n=4$n=4$ and p=2$p=2$. The n=3$n=3$ and p=2$p=2$ case is also worked out as this is the simplest model exhibiting non-Abelian fusion rules. Another common feature shared by these models is that the ground states have a higher symmetry than Z_p${\mathbb{Z}}_p$. This makes them possible candidates for realizing quantum computation.     

Calculating statistical distributions from operator relations: The statistical distributions of various intermediate statistics

In this paper, we give a general discussion on the calculation of the statistical distribution from a given operator relation of creation, annihilation, and number operators. Our result shows that as long as the relation between the number operator and the creation and annihilation operators can be expressed as a^†b=Λ(N)$a^{†}b=\Lambda \left(N\right)$ or N=Λ⁻¹(a^†b)$N={\Lambda }^{-1}\left(a^{†}b\right)$, where N$N$, a^†$a^{†}$, and b$b$ denote the number, creation, and annihilation operators, i.e., N$N$ is a function of quadratic product of the creation and annihilation operators, the corresponding statistical distribution is the Gentile distribution, a statistical distribution in which the maximum occupation number is an arbitrary integer. As examples, we discuss the statistical distributions corresponding to various operator relations. In particular, besides the Bose–Einstein and Fermi–Dirac cases, we discuss the statistical distributions for various schemes of intermediate statistics, especially various q$q$-deformation schemes. Our result shows that the statistical distributions corresponding to various q$q$-deformation schemes are various Gentile distributions with different maximum occupation numbers which are determined by the deformation parameter q$q$. This result shows that the results given in much literature on the q$q$-deformation distribution are inaccurate or incomplete.     

Exact solution of the alternating XXZ spin chain with generic non-diagonal boundaries

The integrable XXZ alternating spin chain with generic non-diagonal boundary terms specified by the most general non-diagonal K$K$-matrices is studied via the off-diagonal Bethe Ansatz method. Based on the intrinsic properties of the fused R$R$-matrices and K$K$-matrices, we obtain certain closed operator identities and conditions, which allow us to construct an inhomogeneous T−Q$T-Q$ relation and the associated Bethe Ansatz equations accounting for the eigenvalues of the transfer matrix.     

Analysis of confinement potential fluctuation and band-gap renormalization effects on excitonic transition in GaAs/AlGaAs multiquantum wells grown on (1 0 0) and (3 1 1)A GaAs surfaces

The competition between confinement potential fluctuations and band-gap renormalization (BGR) in GaAs/Al_xGa_1−xAs$\mathrm{GaAs}/{\mathrm{Al}}_x{\mathrm{Ga}}_{1-x}\mathrm{As}$ quantum wells grown on [1 0 0] and [3 1 1]A GaAs substrates is evaluated. The results clearly demonstrate the coexistence of the band-tail states filling related to potential fluctuations and the band-gap renormalization caused by an increase in the density of photogenerated carriers during the photoluminescence (PL) experiments. Both phenomena have strong influence on temperature dependence of the PL-peak energy (E_PL(T))$(E_{\mathit{PL}}(T))$. As the photon density increases, the E_PL can shift to either higher or lower energies, depending on the sample temperature. The temperature at which the displacement changes from a blueshift to a redshift is governed by the magnitude of the potential fluctuations and by the variation of BGR with excitation density. A simple band-tail model with a Gaussian-like distribution of the density of state was used to describe the competition between the band-tail filling and the BGR effects on E_PL(T).     

Lifshitz-point correlation length exponents from the large-n expansion

The large-n expansion is applied to the calculation of thermal critical exponents describing the critical behavior of spatially anisotropic d-dimensional systems at m  -axial Lifshitz points. We derive the leading non-trivial 1/n$1/n$ correction for the perpendicular correlation-length exponent _νL2${\nu }_{L2}$ and hence several related thermal exponents to order O(1/n)$O(1/n)$. The results are consistent with known large-n expansions for d  -dimensional critical points and isotropic Lifshitz points, as well as with the second-order epsilon expansion about the upper critical dimension d^?=4+m/2$d^{?}=4+m/2$ for generic m∈[0,d]$m\in [0,d]$. Analytical results are given for the special case d=4$d=4$, m=1$m=1$. For uniaxial Lifshitz points in three dimensions, 1/n$1/n$ coefficients are calculated numerically. The estimates of critical exponents at d=3$d=3$, m=1$m=1$ and n=3$n=3$ are discussed.