S. Shahab Naghavi

Bio: S. Shahab Naghavi is an academic researcher from Shahid Beheshti University. The author has contributed to research in topics: Thermoelectric materials & Band gap. The author has an hindex of 22, co-authored 51 publications receiving 3052 citations. Previous affiliations of S. Shahab Naghavi include Max Planck Society & National Center for Simulation.

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure

Abstract: Superconductivity was recently observed in the binary iron-based compound, FeSe. It is now shown that under pressure, the transition temperature can rise above 36 K. In addition, no static magnetic ordering is observed for this system, contrary to FeAs superconductors. The discovery of new high-temperature superconductors1 based on FeAs has led to a new ‘gold rush’ in high-TC superconductivity. All of the new superconductors share the same common structural motif of FeAs layers and reach TC values up to 55 K (ref. 2). Recently, superconductivity has been reported in FeSe (ref. 3), which has the same iron pnictide layer structure, but without separating layers. Here, we report the magnetic and electronic phase diagram of β-Fe1.01Se as a function of temperature and pressure. The superconducting transition temperature increases from 8.5 to 36.7 K under an applied pressure of 8.9 GPa. It then decreases at higher pressures. A marked change in volume is observed at the same time as TC rises, owing to a collapse of the separation between the Fe2Se2 layers. No static magnetic ordering is observed for the whole p–T phase diagram. We also report that at higher pressures (starting around 7 GPa and completed at 38 GPa), Fe1.01Se transforms to a hexagonal NiAs-type structure and exhibits non-magnetic behaviour.

Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure

Abstract: In this letter, we report that the superconductivity transition temperature in beta-Fe1.01Se increases from 8.5 to 36.7 K under applied pressure of 8.9 GPa. It then decreases at higher pressure. A dramatic change in volume is observed at the same time Tc rises, due to a collapse of the separation between the Fe2Se2 layers. A clear transition to a linear resistivity normal state is seen on cooling at all pressures. No static magnetic ordering is observed for the whole p-T phase diagram. We also report that at higher pressure (starting around 7 GPa and completed at 38 GPa), Fe1.01Se transforms to a hexagonal NiAs-type structure and displays non-magnetic, insulating behavior. The inclusion of electron correlation in band structure caculations is necessary to describe this behavior, signifying that such correlations are important in this chemical system. Our results strongly support unconventional superconductivity in beta-Fe1.01Se.

Quaternary half-metallic Heusler ferromagnets for spintronics applications

Abstract: This work reports on three quaternary Heusler compounds NiFeMnGa, NiCoMnGa, and CuCoMnGa. In contrast to their ternary relatives, quaternary Heusler compounds are still rarely investigated. A very large pool of interesting materials lies thus idle waiting for exploration. The difficulty consists in choosing prospective compositions, and trial and error is elaborate and expensive. We have identified several candidates employing ab initioelectronic-structure calculations. The compounds were synthesized, and the structural and magnetic properties were investigated experimentally. CuCoMnGa is a quaternary Heusler compound; NiFeMnGa and NiCoMnGa are unreported half-metallic ferromagnetic materials with potential for spintronics applications.

Electronic, structural, and magnetic properties of the half-metallic ferromagnetic quaternary Heusler compounds CoFeMnZ (Z = Al, Ga, Si, Ge)

Abstract: The quaternary intermetallic Heusler compounds CoFeMn$Z$ ($Z=\text{Al}$, Ga, Si, or Ge) with $1:1:1:1$ stoichiometry were predicted to exhibit half-metallic ferromagnetism by ab initio electronic structure calculations. The compounds were synthesized using an arc-melting technique and the crystal structures were analyzed using x-ray powder diffraction. The electronic properties were investigated using hard x-ray photoelectron spectroscopy. The low-temperature magnetic moments, as determined from magnetization measurements, follow the Slater-Pauling rule, confirming the proposed high spin polarizations. All compounds have high Curie temperatures, allowing for applications at room temperature and above.

Ultralow Thermal Conductivity in Full Heusler Semiconductors

Abstract: Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X_{2}YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κ_{L} close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

I and i

Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides

Abstract: The response of the worldwide scientific community to the discovery in 2008 of superconductivity at T c = 26 K in the Fe-based compound LaFeAsO1−x F x has been very enthusiastic. In short order, ot...