0000000000222501
AUTHOR
S. Shahab Naghavi
Thermoelectric properties of CoTiSb based compounds
Several CoTiSb based compounds were synthesized and investigated on their thermoelectric properties. The aim was to improve the thermoelectric properties of CoTiSb by the systematic substitution of atoms or the introduction of additional Co into the vacant sublattice. The solid solutions Co1+xTiSb, Co1?yCuyTiSb and CoTiSb1?zBiz were synthesized. X-ray diffraction was used to investigate the crystal structure. The resistivity, the Seebeck coefficient and the thermal conductivity were determined for all compounds in the temperature range from 2 to 400?K. The highest figure of merit for each solid solution is presented. We were able to improve the figure of merit by a factor of approximately s…
Pressure induced insulator/half-metal/metal transition in a strongly correlatedp-electron system
Mixed-valent Rb${}_{4}$O${}_{6}$ provides an exceptional prototype material for studying the interplay between local correlations (Hubbard $U$) and electron kinetic energy ($W$) in the open $sp$-electron shell. Based on a first-principles calculation we show that depending on $U/W$ ratio, when tuned by external pressure, Rb${}_{4}$O${}_{6}$ exhibits a surprising sequence of phase transitions between strongly correlated antiferromagnetic insulator, ferromagnetic insulator ($U/W\phantom{\rule{-0.16em}{0ex}}\ensuremath{\gg}\phantom{\rule{-0.16em}{0ex}}1$), moderately correlated ferromagnetic half-metal ($U/W\phantom{\rule{-0.16em}{0ex}}\ensuremath{\sim}\phantom{\rule{-0.16em}{0ex}}1$), and fin…
Electronic structure of large disc-type donors and acceptors
Searching for new pi-conjugated charge-transfer systems, the electronic structure of a new acceptor-donor pair derived from coronene (C(24)H(12)) was investigated by ultraviolet photoelectron spectroscopy (UPS). The acceptor coronene-hexaone (C(24)H(6)O(6), in the following abbreviated as COHON) and the donor hexamethoxycoronene (C(30)H(24)O(6), abbreviated as HMC) were adsorbed as pure and mixed phases on gold substrates. At low coverage, COHON adsorption leads to the appearance of a charge-transfer induced interface state 1.75 eV below the Fermi energy. At multilayer coverage the photoemission intensity of the interface state drops and the valence spectrum of neutral COHON appears. The sa…
Electronic, structural, and magnetic properties of the half-metallic ferromagnetic quaternary Heusler compounds CoFeMnZ(Z=Al, Ga, Si, Ge)
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…
Formation of an intermolecular charge-transfer compound in UHV codeposited tetramethoxypyrene and tetracyanoquinodimethane
Ultrahigh vacuum (UHV)-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane $({\text{TMP}}_{1}{\text{-TCNQ}}_{1})$ on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), x-ray diffraction (XRD), infrared (IR) spectroscopy, and scanning tunneling spectroscopy (STS). The formation of an intermolecular charge-transfer (CT) compound is evident from the appearance of new reflexes in XRD (${d}_{1}=0.894\text{ }\text{nm}$ and ${d}_{2}=0.677\text{ }\text{nm}$). A softening of the CN stretching vibration (redshift by $7\text{ }{\text{cm}}^{\ensuremath{-}1}$) of TCNQ is visible in the IR spectra, being indicative of a CT on the order of $0.3e$ f…
Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor molecules, a set of new PAHs has recently been investigated experimentally using ultraviolet photoelectron spectroscopy (UPS). In this work, the electronic structure of the PAHs is studied numerically with the help of B3LYP hybrid density functionals. Using the DELTA-SCF method, electron binding energies have been determined which affirm, specify and complement the UPS data. Symmetry properties of molecular orbitals are analyzed for a categorization and a…
Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb
The Heusler compound CoTiSb was synthesized and investigated theoretically and experimentally with respect to electronic structure and optical, mechanical, and vibrational properties. The optical properties were investigated in a wide spectral range from 10 meV to 6.5 eV and compared with ab initio calculations. The optical spectra confirm the semiconducting nature of CoTiSb, with a strong exciton absorption at 1.83 eV. The calculated phonon dispersion as well as elastic constants verify the mechanical stability of CoTiSb in the cubic $C{1}_{b}$ system. Furthermore, solid solution series of CoTi${}_{1\ensuremath{-}x}$${M}_{x}$Sb ($M=\text{Sc}$, V and $0\ensuremath{\leqslant}x\ensuremath{\le…
The role of correlations in the high-pressure phase of FeSe
This study addresses the structural and electronic properties of the NiAs- and MnP-type phases dominating in FeSe at high pressures. The analysis is performed using first-principle band structure calculations within the framework of the B3LYP hybrid exchange-correlation functional. Based on the volume-pressure relation deduced from the available experimental data, we optimize the form and internal coordinates of the unit cell, which agree reasonably well with experiment. In particular, the present calculations resolve the structural NiAs-MnP phase transition which occurs at about 10 GPa. Both structures are found to be semiconducting at low pressures and metallizing at about 80-90 GPa. Usin…
Quaternary half-metallic Heusler ferromagnets for spintronics applications
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 materia…
Quaternary Heusler compounds Co(2-x)Rh(x)MnZ (Z = Ga, Sn, Sb): crystal structure, electronic structure, and magnetic properties.
Within the huge family of Heusler compounds only a few quaternary derivatives are known that crystallize in the F43m space group. In this work, the yet unreported compounds CoRhMnZ (Z = Ga, Sn, Sb) and the alloy Co(0.5)Rh(1.5)MnSb were investigated in detail by experimental techniques and theoretical methods. The ab initio calculations predict the CoRhMnZ compounds to be half-metallic ferromagnets or to be close to the half-metallic ferromagnetic state. Calculations of the elastic constants show that the cubic structure is stable in compounds containing Mn. Both calculations and experiment reveal that Mn cannot be exchanged by Fe (CoRhFeGa). The low temperature magnetization of the compound…
I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations
Half-Heusler compounds $XYZ$ crystallize in the space group $F\overline{4}3m$ and can be viewed as a zinc-blende-like ${(YZ)}^{\ensuremath{-}}$ lattice partially filled with He-like ${X}^{+}$ interstitials. In this work, we investigated I-II-V (eight-electrons) half-Heusler compounds by first-principles calculations in order to find suitable semiconductors for optoelectronics such as Cd-free buffer layer materials for chalcopyrite-based thin-film solar-cell devices. We report a systematic examination of band gaps and lattice parameters, depending on the electronegativities and the ion radii of the involved elements. Half-Heusler buffer materials should have a band gap of more than 2 eV to a…