Computational predictions of energy materials using density functional theory

In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery

Fermionic Superfluidity with Imbalanced Spin Populations and the Quantum Phase Transition to the Normal State

Whether it occurs in superconductors, helium-3 or inside a neutron star, fermionic superfluidity requires pairing of fermions, particles with half-integer spin. For an equal mixture of two states of fermions ("spin up" and "spin down"), pairing can be complete and the entire system will become superfluid. When the two populations of fermions are unequal, not every particle can find a partner. Will the system nevertheless stay superfluid? Here we study this intriguing question in an unequal mixture of strongly interacting ultracold fermionic atoms. The superfluid region vs population imbalance is mapped out by employing two complementary indicators: The presence or absence of vortices in a rotating mixture, as well as the fraction of condensed fermion pairs in the gas. Due to the strong interactions near a Feshbach resonance, the superfluid state is remarkably stable in response to population imbalance. The final breakdown of superfluidity marks a new quantum phase transition, the Pauli limit of superfluidity.Comment: 15 pages, 5 figure

Localization of the relative phase via measurements

When two independently-prepared Bose-Einstein condensates are released from their corresponding traps, the absorbtion image of the overlapping clouds presents an interference pattern. Here we analyze a model introduced by Javanainen and Yoo (J. Javanainen and S. M. Yoo, Phys. Rev. Lett. 76, 161 (1996)), who considered two atomic condensates described by plane waves propagating in opposite directions. We present an analytical argument for the measurement-induced breaking of the relative phase symmetry in this system, demonstrating how the phase gets localized after a large enough number of detection events.Comment: 8 pages, 1 figur

Pairing without Superfluidity: The Ground State of an Imbalanced Fermi Mixture

Radio-frequency spectroscopy is used to study pairing in the normal and superfluid phases of a strongly interacting Fermi gas with imbalanced spin populations. At high spin imbalances the system does not become superfluid even at zero temperature. In this normal phase full pairing of the minority atoms is observed. This demonstrates that mismatched Fermi surfaces do not prevent pairing but can quench the superfluid state, thus realizing a system of fermion pairs that do not condense even at the lowest temperature

Neuronal glucose transporter isoform 3 deficient mice demonstrate features of autism spectrum disorders.

Neuronal glucose transporter (GLUT) isoform 3 deficiency in null heterozygous mice led to abnormal spatial learning and working memory but normal acquisition and retrieval during contextual conditioning, abnormal cognitive flexibility with intact gross motor ability, electroencephalographic seizures, perturbed social behavior with reduced vocalization and stereotypies at low frequency. This phenotypic expression is unique as it combines the neurobehavioral with the epileptiform characteristics of autism spectrum disorders. This clinical presentation occurred despite metabolic adaptations consisting of an increase in microvascular/glial GLUT1, neuronal GLUT8 and monocarboxylate transporter isoform 2 concentrations, with minimal to no change in brain glucose uptake but an increase in lactate uptake. Neuron-specific glucose deficiency has a negative impact on neurodevelopment interfering with functional competence. This is the first description of GLUT3 deficiency that forms a possible novel genetic mechanism for pervasive developmental disorders, such as the neuropsychiatric autism spectrum disorders, requiring further investigation in humans

Monolithic arrays of surface emitting laser NOR logic devices

Monolithic, cascadable, laser-logic-device arrays have been realized and characterized. The monolithic surface-emitting laser logic (SELL) device consists of an AlGaAs superlattice lasing around 780 nm connected to a heterojunction phototransistor (HPT) in parallel and a resistor in series. Arrays up to 8×8 have been fabricated, and 2×2 arrays show uniform characteristics. The optical logic output is switched off with 40 μW incident optical input

Faddeev calculation of pentaquark Θ+\Theta^+ in the Nambu-Jona-Lasinio model-based diquark picture

A Bethe-Salpeter-Faddeev (BSF) calculation is performed for the pentaquark $\Theta^+$ in the diquark picture of Jaffe and Wilczek in which $\Theta^+$ is a diquark-diquark-${\bar s}$ three-body system. Nambu-Jona-Lasinio (NJL) model is used to calculate the lowest order diagrams in the two-body scatterings of ${\bar s}D$ and $D D$. With the use of coupling constants determined from the meson sector, we find that ${\bar s}D$ interaction is attractive in s-wave while $DD$ interaction is repulsive in p-wave. With only the lowest three-body channel considered, we do not find a bound $\frac 12^+$ pentaquark state. Instead, a bound pentaquark $\Theta^+$ with $\frac 12^-$ is obtained with a unphysically strong vector mesonic coupling constants.Comment: 22 pages, 11 figures, accepted version in Phys. Rev. C. Summary of main changes/corrections: 1. "which only holds at tree level" below the eq. (23) is added. 2. In the last paragraph of p.23 we added a remark that the coupling constant obtained from Lambda mass is different from the estimate as obtained from the meson spectru

Monolithic arrays of surface emitting laser NOR logic devices

Monolithic, cascadable, laser-logic-device arrays have been realized and characterized. The monolithic surface-emitting laser logic (SELL) device consists of an AlGaAs superlattice lasing around 780 nm connected to a heterojunction phototransistor (HPT) in parallel and a resistor in series. Arrays up to 8×8 have been fabricated, and 2×2 arrays show uniform characteristics. The optical logic output is switched off with 40 μW incident optical input

Ultrafast nematic-orbital excitation in FeSe

The electronic nematic phase is an unconventional state of matter that spontaneously breaks the rotational symmetry of electrons. In iron-pnictides/chalcogenides and cuprates, the nematic ordering and fluctuations have been suggested to have as-yet-unconfirmed roles in superconductivity. However, most studies have been conducted in thermal equilibrium, where the dynamical property and excitation can be masked by the coupling with the lattice. Here we use femtosecond optical pulse to perturb the electronic nematic order in FeSe. Through time-, energy-, momentum- and orbital-resolved photo-emission spectroscopy, we detect the ultrafast dynamics of electronic nematicity. In the strong-excitation regime, through the observation of Fermi surface anisotropy, we find a quick disappearance of the nematicity followed by a heavily-damped oscillation. This short-life nematicity oscillation is seemingly related to the imbalance of Fe 3dxz and dyz orbitals. These phenomena show critical behavior as a function of pump fluence. Our real-time observations reveal the nature of the electronic nematic excitation instantly decoupled from the underlying lattice