arXiv subjects

H. Martinho

Publications and source records attributed to H. Martinho.

12 recordsLinked to original sources

arXiv2018

First-principles calculations of Raman vibrational modes in the fingerprint region for connective tissue

Vibrational spectroscopy has been widely employed to unravel physical-chemical properties of biological systems. Due to its high sensitivity to monitor real time "in situ" changes, Raman spectroscopy has been successfully employed, e.g., in biomedicine, metabolomics, and biomedical engineering. The grounds of interpretation of Raman spectra in these cases is the isolated macromolecules constituent vibrational assignment. Due to this, probe the anharmonic interactions or the mutual interactions among specific moieties/side chains to name but a few is a challenge. We present a complete vibrational modes calculation for connective tissue in the fingerprint region ($800-1800$ cm$^{-1}$) using first-principles Density Functional Theory. Our results indicated that important spectral features correlated to molecular characteristics have been ignored within the usual tissue spectral bands assignments. In particular, we found that the presence of confined water is the main responsible for the observed spectral complexity. Our calculations accounted for the inherent complexity of the spectral features in this region and useful spectral markers for biological processes were unambiguously identified.

cond-mat.soft↗

arXiv2014

Second critical point of water in supercooled confined water in L,L-diphenylalanine micro/nanotubes

The temperature dependence (10-290 K) of the low-frequency (20-150 cm-1) Raman-active phonon modes of supercooled confined water in L,L-diphenylalanine micro/nanotubes was analysed. The isolated dynamics of a specific geometry of water cluster (pentamer) in supercooled confined regime was studied in detail. A particular mode concerning water-nanotube interaction was also probed. A fragile-to-strong transition at 204 K was observed and related to the crossing of the Widom line. The critical exponent analyses of the relaxation rate data based on mode-coupling theory indicated perfect agreement among experimental data and theory. Our results are consistent with the existence of a second critical point of water.

cond-mat.soft↗

arXiv2014

A microscopic model for hydrated biological tissues

The present work presents a density-functional microscopic model of soft biological tissue. The model was based on a prototype molecular structure from experimentally resolved collagen peptide residues and water clusters and has the objective to capture some well-known experimental features of soft tissues. It was obtained the optimized geometry, binding and coupling energies and dipole moments. The results concerning the stability of the confined water clusters, the water-water and water-collagen interactions within the CLBM framework were successfully correlated to some important trends observed experimentally in inflammatory tissues.

cond-mat.soft↗

arXiv2011

Anharmonic transitions in nearly dry L-cysteine I

Two special dynamical transitions of universal character have been recently observed in macromolecules at $T_{D}\sim 180 - 220$ K and $T^{*}\sim 100$ K. Despite their relevance, a complete understanding of the nature of these transitions and their consequences for the bio-activity of the macromolecule is still lacking. Our results and analysis concerning the temperature dependence of structural, vibrational and thermodynamical properties of the orthorhombic polymorph of the amino acid L-cysteine (at a hydration level of 3.5%) indicated that the two referred temperatures define the triggering of very simple and specific events that govern all the biochemical interactions of the biomolecule: activation of rigid rotors ($T T_{D}$).

cond-mat.soft↗

arXiv2006

Study of Non-Altered Colorectal Tissue by FT-Raman Spectroscopy

FT-Raman spectroscopy was employed to study (in-vitro) non-altered human colorectal tissues aiming evaluate their spectral differences. The samples were collected from 39 patients, adding 144 spectra. The results enable one estabilish 3 well defined spectroscopic groups of what was consistently checked by statistical (clustering) and biological (histopathology) analysis. The similarity within each group was better than 90%. Groups 1 and 2 had 80% of similarity while presenting both 70% of similarity to group 3. All groups presented connective and epithelial tissues as histopathological characteristic. Group 1 differs from others by the presence of soft muscle while group 3 by presence of fatty tissue. Tissues from group 2 are composed by samples with connective and epithelial tissues. This study is very relevant in order to establish the non-altered or normal spectroscopic standard for future studies and applications on optical biopsy and diagnosis of colorectal cancer.

q-bio.TO↗

arXiv2005

Evidence for local structural symmetry-breaking in Ca$_{1-x}$Eu$_{x}$B$_{6}$

In this work we present a systematic Raman Scattering study in the Ca$_{1-x}$% Eu$_{x}$B$_{6}$ series ($0.00\leqslant x\leqslant 1.00$). Our results are the first experimental evidence for the occurrence of a local symmetry break of the crystalline structure in this system. The local symmetry of some Boron octahedra is tetragonal instead of cubic. This result may explain the appearance of ferromagnetism in Eu-hexaborades since magnetic ordering is forbidden in the $O_{h}$ space group of this system.

cond-mat.str-el↗

arXiv2004

Role of the E2g phonon in the superconductivity of MgB2: a Raman scattering study

Temperature dependent Raman scattering studies in polycrystalline MgB2(10<T<300 K)reveal that the E2g phonon does not experience any self energy renormalization effect across the superconducting critical temperature Tc ~ 40 K. In contrast, most of the current theoretical models rely on the role of the E2g phonon in the electron-phonon coupling mechanism of superconductivity in MgB2. According to these models, a hardening of 12% is expected below Tc at the Gamma point of the Brillouim zone. In the presence of our results, those models must be reviewed. The analysis of the temperature dependence of the E2g phonon frequency yields to a isobaric Gruneisen parameter of -1.2< gama(E2g)< 0.2, smaller than the value of 3.9 obtained from isothermal Raman experiments under pressure. It is suggested that this apparent disagreement can be explained in terms of pressure induced changes of the topology of the Fermi surface. Finally we notice that the phonon linewidth presents the expected two-phonon anharmonic decay as a function of T and no anomalous temperature dependence of the linewidth is observed near Tc.

cond-mat.supr-con↗

arXiv2004

Abrupt field-induced transition triggered by magnetocaloric effect in phase-separated manganites

The occurrence at low temperatures of an ultrasharp field-induced transition in phase separated manganites is analyzed. Experimental results show that magnetization and specific heat step-like transitions below 5 K are correlated with an abrupt change of the sample temperature, which happens at a certain critical field. This temperature rise, a magnetocaloric effect, is interpreted as produced by the released energy at the transition point, and is the key to understand the existence of the abrupt field-induced transition. A qualitative analysis of the results suggests the existence of a critical growing rate of the ferromagnetic phase, beyond which an avalanche effect is triggered.

cond-mat.mtrl-sci↗

arXiv2003

On the origin of the A$_{1g}$ and B$_{1g}$ electronic Raman scattering peaks in the superconducting state of YBa$_{2}$Cu$_{3}$O$_{7-δ}$

The electronic Raman scattering has been investigated in optimally oxygen doped YBa$_{2}$Cu$_{3}$O$_{7-δ}$ single crystals as well as in crystals with non-magnetic, Zn, and magnetic, Ni, impurities. We found that the intensity of the A$_{1g}$ peak is impurity independent and their energy to $T_{c}$ ratio is almost constant ($2Δ/k_{B}T_{c}\sim5$). Moreover, the signal at the B$_{1g}$ channel is completely smeared out when non-magnetic Zn impurities are present. These results are qualitatively interpreted in terms of the Zeyher and Greco's theory that relates the electronic Raman scattering in the A$_{1g}$ and B$_{1g}$ channels to \textit{d}-CDW and superconducting order parameters fluctuations, respectively.

cond-mat.supr-con↗

arXiv2003

Low energy spin wave excitations in bilayered magnetic manganite La$_{2-2x}$Sr$_{1+2x}$Mn$_{2}$O$_{7}$ ($0.30\leq{x}\leq{0.50}$)

We have studied the low-temperature behavior of the magnetization and the specific heat of the bilayered perovskite system $% La_{2-2x}Sr_{1+2x}Mn_{2}O_{7}$, for $0.30\leq x\leq 0.50$. Our analysis reveals that below 30 K the temperature dependence of the magnetization of the ferromagnetic samples, $x=0.30$, 0.32, and 0.36, in a field of 1T can be interpreted in terms of the thermal excitations of a two-dimensional gas of ferromagnetic magnons. The specific heat in zero field for these samples as for the $x=0.50$ antiferromagnetic one, is linear with temperature between the range of 1.8K $\leq $ T $\leq $ 10K. This behavior can be also explained by the magnon gas model. By comparing specific heat measurements in zero field with those taken in a field of 9T we are able to extract the lattice and electronic contributions and determine the in-plane exchange interactions. That are found to be in reasonable agreement with the values inferred from the analysis of the magnetization data and also with the values reported by inelastic neutron scattering studies. In addition, we found that the electronic density of states obtained for the $x=0.50$ sample is in agreement with previous band structure calculations.

cond-mat.mtrl-sci↗

arXiv2002

Unconventional Metallic Magnetism in LaCrSb{3}

Neutron-diffraction measurements in LaCrSb{3} show a coexistence of ferromagnetic and antiferromagnetic sublattices below Tc=126 K, with ordered moments of 1.65(4) and 0.49(4) Bohr magnetons per formula unit, respectively (T=10 K), and a spin reorientation transition at ~95 K. No clear peak or step was observed in the specific heat at Tc. Coexisting localized and itinerant spins are suggested.

cond-mat↗

arXiv2000

Magnetic properties of the frustrated AFM spinel ZnCr_2O_4 and the spin-glass Zn_{1-x}Cd_xCr_2O_4 (x=0.05,0.10)

The $T$-dependence (2- 400 K) of the electron paramagnetic resonance (EPR), magnetic susceptibility, $χ(T)$, and specific heat, $C_{v}(T)$, of the $normal$ antiferromagnetic (AFM) spinel ZnCr$_{2}$O$_{4}$ and the spin-glass (SG) Zn$_{1-x}$Cd$_{x}$Cr$_{2}$O$_{4}$ ($x=0.05,0.10$) is reported. These systems behave as a strongly frustrated AFM and SG with $% T_{N}$ $ \approx T_{G}\approx 12$ K and -400 K $\gtrsim Θ_{CW}\gtrsim -500$ K. At high-$T$ the EPR intensity follows the $χ(T)$ and the $g$-value is $T$-independent. The linewidth broadens as the temperature is lowered, suggesting the existence of short range AFM correlations in the paramagnetic phase. For ZnCr$_{2}$O$_{4}$ the EPR intensity and $χ(T)$ decreases below 90 K and 50 K, respectively. These results are discussed in terms of nearest-neighbor Cr$^{3+}$ (S $=3/2$%) spin-coupled pairs with an exchange coupling of $| J/k| \approx $ 50 K. The appearance of small resonance modes for $T\lesssim 17$ K, the observation of a sharp drop in $χ(T)$ and a strong peak in $C_{v}(T)$ at $T_{N}=12$ K confirms, as previously reported, the existence of long range AFM correlations in the low-$T$ phase. A comparison with recent neutron diffraction experiments that found a near dispersionless excitation at 4.5 meV for $T\lesssim T_{N}$ and a continuous gapless spectrum for $T\gtrsim T_{N}$, is also given.

cond-mat.str-el↗