First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3

We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are important. Based on these observations, we make systematically improvable approximations which enable the parameterization of the complicated energy surface. The parameters are determined from first-principles total-energy calculations using ultra-soft pseudopotentials and a preconditioned conjugate-gradient scheme. The resulting effective Hamiltonian is then solved by Monte Carlo simulation. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. We find the transitions to be intermediate between order-disorder and displacive character. We find all three phase transitions to be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure

Superconducting instability in the Holstein-Hubbard model: A numerical renormalization group study

We have studied the d-wave pairing-instability in the two-dimensional Holstein-Hubbard model at the level of a full fluctuation exchange approximation which treats both Coulomb and electron-phonon (EP) interaction diagrammatically on an equal footing. A generalized numerical renormalization group technique has been developed to solve the resulting self-consistent field equations. The $d$-wave superconducting phase diagram shows an optimal T_c at electron concentration ~ 0.9 for the purely electronic Hubbard system. The EP interaction suppresses the d-wave T_c which drops to zero when the phonon-mediated on-site attraction $U_p$ becomes comparable to the on-site Coulomb repulsion $U$. The isotope exponent $\alpha$ is negative in this model and small compared to the classical BCS value $\alpha_{BCS} = 1/2$ or compared to typical observed values in non-optimally doped cuprate superconductors.Comment: 4 pages RevTeX + 3 PS figures include

The Isotope Effect in d-Wave Superconductors

Based on recently proposed anti-ferromagnetic spin fluctuation exchange models for $d_{x^2-y^2}$-superconductors, we show that coupling to harmonic phonons {\it{cannot}} account for the observed isotope effect in the cuprate high-$T_c$ materials, whereas coupling to strongly anharmonic multiple-well lattice tunneling modes {\it{can}}. Our results thus point towards a strongly enhanced {\it{effective}} electron-phonon coupling and a possible break-down of Migdal-Eliashberg theory in the cuprates.Comment: 12 pages + 2 figures, Postscript files, all uuencoded Phys. Rev. Lett. (1995, to be published

Unexpected host dependency of Antarctic Nanohaloarchaeota

In hypersaline environments, Nanohaloarchaeota (Diapherotrites, Parvarchaeota, Aenigmarchaeota, Nanoarchaeota, Nanohaloarchaeota [DPANN] superphylum) are thought to be free-living microorganisms. We report cultivation of 2 strains of Antarctic Nanohaloarchaeota and show that they require the haloarchaeon Halorubrum lacusprofundi for growth. By performing growth using enrichments and fluorescence-activated cell sorting, we demonstrated successful cultivation of Candidatus Nanohaloarchaeum antarcticus, purification of Ca. Nha. antarcticus away from other species, and growth and verification of Ca. Nha. antarcticus with Hrr. lacusprofundi; these findings are analogous to those required for fulfilling Koch’s postulates. We use fluorescent in situ hybridization and transmission electron microscopy to assess cell structures and interactions; metagenomics to characterize enrichment taxa, generate metagenome assembled genomes, and interrogate Antarctic communities; and proteomics to assess metabolic pathways and speculate about the roles of certain proteins. Metagenome analysis indicates the presence of a single species, which is endemic to Antarctic hypersaline systems that support the growth of haloarchaea. The presence of unusually large proteins predicted to function in attachment and invasion of hosts plus the absence of key biosynthetic pathways (e.g., lipids) in metagenome assembled genomes of globally distributed Nanohaloarchaeota indicate that all members of the lineage have evolved as symbionts. Our work expands the range of archaeal symbiotic lifestyles and provides a genetically tractable model system for advancing understanding of the factors controlling microbial symbiotic relationships

Application of Patient-Specific Computational Fluid Dynamics in Coronary and Intra-Cardiac Flow Simulations: Challenges and Opportunities

The emergence of new cardiac diagnostics and therapeutics of the heart has given rise to the challenging field of virtual design and testing of technologies in a patient-specific environment. Given the recent advances in medical imaging, computational power and mathematical algorithms, patient-specific cardiac models can be produced from cardiac images faster, and more efficiently than ever before. The emergence of patient-specific computational fluid dynamics (CFD) has paved the way for the new field of computer-aided diagnostics. This article provides a review of CFD methods, challenges and opportunities in coronary and intra-cardiac flow simulations. It includes a review of market products and clinical trials. Key components of patient-specific CFD are covered briefly which include image segmentation, geometry reconstruction, mesh generation, fluid-structure interaction, and solver techniques

Modulating Temporal and Spatial Oxygenation over Adherent Cellular Cultures

Oxygen is a key modulator of many cellular pathways, but current devices permitting in vitro oxygen modulation fail to meet the needs of biomedical research. A microfabricated insert for multiwell plates has been developed to more effectively control the temporal and spatial oxygen concentration to better model physiological phenomena found in vivo. The platform consists of a polydimethylsiloxane insert that nests into a standard multiwell plate and serves as a passive microfluidic gas network with a gas-permeable membrane aimed to modulate oxygen delivery to adherent cells. Equilibration time is on the order of minutes and a wide variety of oxygen profiles can be attained based on the device design, such as the cyclic profile achieved in this study, and even oxygen gradients to mimic those found in vivo. The proper biological consequences of the device's oxygen delivery were confirmed in cellular models via a proliferation assay and western analysis of the upregulation of hypoxia inducible transcription factor-1α. These experiments serve as a demonstration for the platform as a viable tool to increase experimental throughput and permit novel experimental possibilities in any biomedical research lab

Berry phases and pairing symmetry in Holstein-Hubbard polaron systems

We study the tunneling dynamics of dopant-induced hole polarons which are self-localized by electron-phonon coupling in a two-dimensional antiferro- magnet. Our treatment is based on a path integral formulation of the adia- batic approximation, combined with many-body tight-binding, instanton, con- strained lattice dynamics, and many-body exact diagonalization techniques. Our results are mainly based on the Holstein-$tJ$ and, for comparison, on the Holstein-Hubbard model. We also study effects of 2nd neighbor hopping and long-range electron-electron Coulomb repulsion. The polaron tunneling dynamics is mapped onto an effective low-energy Hamiltonian which takes the form of a fermion tight-binding model with occupancy dependent, predominant- ly 2nd and 3rd neighbor tunneling matrix elements, excluded double occupan- cy, and an effective intersite charge interactions. Antiferromagnetic spin correlations in the original many-electron Hamiltonian are reflected by an attractive contribution to the 1st neighbor charge interaction and by Berry phase factors which determine the signs of effective polaron tunneling ma- trix elements. In the two-polaron case, these phase factors lead to polaron pair wave functions of either $d_{x^2-y^2}$-wave symmetry or p-wave symme- try with zero and nonzero total pair momentum, respectively. Implications for the doping dependent isotope effect, pseudo-gap and Tc of a superconduc- ting polaron pair condensate are discussed/compared to observed in cuprates.Comment: 23 pages, revtex, 13 ps figure

The accelerated scaling attractor solution of the interacting agegraphic dark energy in Brans-Dicke theory

We investigate the interacting agegraphic dark energy in Brans-Dicke theory and introduce a new series general forms of dark sector coupling. As examples, we select three cases involving a linear interaction form (Model I) and two nonlinear interaction form (Model II and Model III). Our conclusions show that the accelerated scaling attractor solutions do exist in these models. We also find that these interacting agegraphic dark energy modes are consistent with the observational data. The difference in these models is that nonlinear interaction forms give more approached evolution to the standard $\Lambda$CDM model than the linear one. Our work implies that the nonlinear interaction forms should be payed more attention.Comment: 9 pages, 10 figures, accepted in Eur. Phys. J.

CAR-T cell. the long and winding road to solid tumors

Adoptive cell therapy of solid tumors with reprogrammed T cells can be considered the "next generation" of cancer hallmarks. CAR-T cells fail to be as effective as in liquid tumors for the inability to reach and survive in the microenvironment surrounding the neoplastic foci. The intricate net of cross-interactions occurring between tumor components, stromal and immune cells leads to an ineffective anergic status favoring the evasion from the host's defenses. Our goal is hereby to trace the road imposed by solid tumors to CAR-T cells, highlighting pitfalls and strategies to be developed and refined to possibly overcome these hurdles