153 research outputs found
Search for spin gapless semiconductors: The case of inverse Heusler compounds
We employ ab-initio electronic structure calculations to search for spin
gapless semiconductors, a recently identified new class of materials, among the
inverse Heusler compounds. The occurrence of this property is not accompanied
by a general rule and results are materials specific. The six compounds
identified show semiconducting behavior concerning the spin-down band structure
and in the spin-up band structure the valence and conduction bands touch each
other leading to 100% spin-polarized carriers. Moreover these six compounds
should exhibit also high Curie temperatures and thus are suitable for
spintronics applications.Comment: Submitted to Applied Physics Letter
Voids-driven breakdown of the local-symmetry and Slater-Pauling rule in half-metallic Heusler compounds
Slater-Pauling (SP) rules connect the magnetic and electronic properties of the half-metallic (HM) Heuslercompounds. Employing first-principles electronic structure calculations we explore the validity of the SP rulesin the case of transition from HM semi-Heusler compounds to various cases of HM full-Heusler compounds.We show that the coherent-potential approximation yields half-metallicity and thus a generalized version of theSP rules can be derived. On the contrary, supercell calculations, which are expected to describe the experimentalsituation more accurately, show that the energy gap considerably shrinks for the intermediate compounds and inseveral cases the half-metallicity is completely destroyed. The origin of this behavior is attributed to the voids,which influence the symmetry of the lattice
Thermal Stability of Metallic Single-Walled Carbon Nanotubes: An O(N) Tight-Binding Molecular Dynamics Simulation Study
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to
investigate the thermal stability of (10,10) metallic Single-Walled Carbon
Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial
direction. Velocity Verlet algorithm along with the canonical ensemble
molecular dynamics (NVT) is used to simulate the tubes at the targeted
temperatures. The effects of slow and rapid temperature increases on the
physical characteristics, structural stability and the energetics of the tube
are investigated and compared. Simulations are carried out starting from room
temperature and the temperature is raised in steps of 300K. Stability of the
simulated metallic SWCNT is examined at each step before it is heated to higher
temperatures. First indication of structural deformation is observed at 600K.
For higher heat treatments the deformations are more pronounced and the bond
breaking temperature is reached around 2500K. Gradual (slow) heating and
thermal equilibrium (fast heating) methods give the value of radial thermal
expansion coefficient in the temperature range between 300K-600K as
0.31x10^{-5}(1/K) and 0.089x10^{-5}(1/K), respectively. After 600K, both
methods give the same value of 0.089x10^{-5}(1/K). The ratio of the total
energy per atom with respect to temperature is found to be 3x10^{-4} eV/K
Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain
A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20
layers is simulated under tensile loading using our developed O(N) parallel
tight-binding molecular-dynamics algorithms. It is observed that the simulated
carbon nanotube is able to carry the strain up to 122% of the relaxed tube
length in elongation and up to 93% for compression. Young s modulus, tensile
strength, and the Poisson ratio are calculated and the values found are 0.311
TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained.
The elastic limit is observed at a strain rate of 0.09 while the breaking point
is at 0.23. The frequency of vibration for the pristine (10x10) carbon nanotube
in the radial direction is 4.71x10^3 GHz and it is sensitive to the strain
rate.Comment: 11 pages, 8 figure
Functionalizing graphene by embedded boron clusters
We present a model system that might serve as a blueprint for the controlled
layout of graphene based nanodevices. The systems consists of chains of B7
clusters implanted in a graphene matrix, where the boron clusters are not
directly connected. We show that the graphene matrix easily accepts these
alternating boron chains, and that the implanted boron components may
dramatically modify the electronic properties of graphene based nanomaterials.
This suggests a functionalization of graphene nanomaterials, where the
semiconducting properties might be supplemented by parts of the graphene matrix
itself, but the basic wiring will be provided by alternating chains of
implanted boron clusters that connect these areas.Comment: 10 pages, 2 figures, 1 tabl
O(N) algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes
The O(N) and parallelization techniques have been successfully applied in
tight-binding molecular-dynamics simulations of single-walled carbon nanotubes
(SWNTs) of various chiralities. The accuracy of the O(N) description is found
to be enhanced by the use of basis functions of neighboring atoms (buffer). The
importance of buffer size in evaluating the simulation time, total energy, and
force values together with electronic temperature has been shown. Finally,
through the local density of state results, the metallic and semiconducting
behavior of (10x10) armchair and (17x0) zigzag SWNT s, respectively, has been
demonstrated.Comment: 15 pages, 10 figure
Craniometric Data Supports Demic Diffusion Model for the Spread of Agriculture into Europe
BACKGROUND:The spread of agriculture into Europe and the ancestry of the first European farmers have been subjects of debate and controversy among geneticists, archaeologists, linguists and anthropologists. Debates have centred on the extent to which the transition was associated with the active migration of people as opposed to the diffusion of cultural practices. Recent studies have shown that patterns of human cranial shape variation can be employed as a reliable proxy for the neutral genetic relationships of human populations. METHODOLOGY/PRINCIPAL FINDINGS:Here, we employ measurements of Mesolithic (hunter-gatherers) and Neolithic (farmers) crania from Southwest Asia and Europe to test several alternative population dispersal and hunter-farmer gene-flow models. We base our alternative hypothetical models on a null evolutionary model of isolation-by-geographic and temporal distance. Partial Mantel tests were used to assess the congruence between craniometric distance and each of the geographic model matrices, while controlling for temporal distance. Our results demonstrate that the craniometric data fit a model of continuous dispersal of people (and their genes) from Southwest Asia to Europe significantly better than a null model of cultural diffusion. CONCLUSIONS/SIGNIFICANCE:Therefore, this study does not support the assertion that farming in Europe solely involved the adoption of technologies and ideas from Southwest Asia by indigenous Mesolithic hunter-gatherers. Moreover, the results highlight the utility of craniometric data for assessing patterns of past population dispersal and gene flow
Real-world efficacy and safety of Ledipasvir plus Sofosbuvir and Ombitasvir/Paritaprevir/Ritonavir +/- Dasabuvir combination therapies for chronic hepatitis C: A Turkish experience
Background/Aims: This study aimed to evaluate the real-life efficacy and tolerability of direct-acting antiviral treatments for patients with chronic hepatitis C (CHC) with/without cirrhosis in the Turkish population.Material and Methods: A total of 4,352 patients with CHC from 36 different institutions in Turkey were enrolled. They received ledipasvir (LDV) and sofosbuvir (SOF)+/- ribavirin (RBV) ombitasvir/paritaprevir/ritonavir +/- dasabuvir (PrOD)+/- RBV for 12 or 24 weeks. Sustained virologic response (SVR) rates, factors affecting SVR, safety profile, and hepatocellular cancer (HCC) occurrence were analyzed.Results: SVR12 was achieved in 92.8% of the patients (4,040/4,352) according to intention-to-treat and in 98.3% of the patients (4,040/4,108) according to per-protocol analysis. The SVR12 rates were similar between the treatment regimens (97.2%-100%) and genotypes (95.6%-100%). Patients achieving SVR showed a significant decrease in the mean serum alanine transaminase (ALT) levels (50.90 +/- 54.60 U/L to 17.00 +/- 14.50 U/L) and model for end-stage liver disease (MELD) scores (7.51 +/- 4.54 to 7.32 +/- 3.40) (p<0.05). Of the patients, 2 were diagnosed with HCC during the treatment and 14 were diagnosed with HCC 37.0 +/- 16.0 weeks post-treatment. Higher initial MELD score (odds ratio [OR]: 1.92, 95% confidence interval [CI]: 1.22-2.38; p=0.023]), higher hepatitis C virus (HCV) RNA levels (OR: 1.44, 95% CI: 1.31-2.28; p=0.038), and higher serum ALT levels (OR: 1.38, 95% CI: 1.21-1.83; p=0.042) were associated with poor SVR12. The most common adverse events were fatigue (12.6%), pruritis (7.3%), increased serum ALT (4.7%) and bilirubin (3.8%) levels, and anemia (3.1%).Conclusion: LDV/SOF or PrOD +/- RBV were effective and tolerable treatments for patients with CHC and with or without advanced liver disease before and after liver transplantation. Although HCV eradication improves the liver function, there is a risk of developing HCC.Turkish Association for the Study of The Liver (TASL
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