SearcharxivSearch

arXiv subjects

J. Tobola

Publications and source records attributed to J. Tobola.

17 recordsLinked to original sources

Pressure effects on the electronic structure and superconductivity of (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ high entropy alloy

Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ are studied in the pressure range 0 - 100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen parameter at ambient conditions. In addition, the Debye temperature and Sommerfeld electronic heat capacity coefficient were experimentally determined. The electron-phonon coupling parameter $λ$ is calculated using the McMillan-Hopfield parameters and computed within the rigid muffin tin approximation. We find, that the system undergoes the Lifshitz transition, as one of the bands crosses the Fermi level at elevated pressures. The electron-phonon coupling parameter $λ$ decreases above 10 GPa. The calculated superconducting $T_c$ increases up to 40 - 50 GPa and, later, is stabilized at the larger value than for the ambient conditions, in agreement with the experimental findings. Our results show that the experimentally observed evolution of $T_c$ with pressure in (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ can be well explained by the classical electron-phonon mechanism.

cond-mat.supr-con

Superconductivity of Ta34Nb33Hf8Zr14Ti11 high entropy alloy from first principles calculations

The Korringa-Kohn-Rostoker method with the coherent potental approximation (KKR-CPA) is applied to study the first superconducting high entropy alloy (HEA) Ta34Nb33Hf8Zr14Ti11 (discovered in 2014 with Tc = 7.3 K), focusing on estimations of the electron-phonon coupling constant λ. Electronic part of λhas been calculated using the rigid muffin-tin approximation (RMTA), while the phonon part has been approximated using average atomic mass and experimental Debye temperature. The estimated λ= 1.16 is close to the value determined from specific heat measurements, λ= 0.98, and suggests rather strong electron-phonon coupling in this material.

cond-mat.supr-con

Electronic structure and thermoelectric properties of n- and p-type SnSe from first principles calculations

We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis accounted for temperature effect on crystallographic parameters in $Pnma$ structure as well as the phase transition to $CmCm$ structure at $T_c\sim 807 $K. Remarkable modifications of conduction and valence bands were notified upon varying crystallographic parameters within the structure before $T_c$, while the phase transition mostly leads to jump in the band gap value. The diagonal components of kinetic parameter tensors (velocity, effective mass) and resulting transport quantity tensors (electrical conductivity $σ$, thermopower $S$ and power factor PF) were computed in wide range of temperature ($15-900 $K) and, hole ($p-$type) and electron ($n-$type) concentration ($10^{17}-10^{21}$ cm$^{-3}$). SnSe is shown to have strong anisotropy of the electron transport properties for both types of charge conductivity, as expected for the layered structure. In general, $p$-type effective masses are larger than $n$-type ones. Interestingly, $p$-type SnSe has strongly non-parabolic dispersion relations, with the 'pudding-mold'-like shape of the highest valence band. The analysis of $σ$, $S$ and PF tensors indicates, that the inter-layer electron transport is beneficial for thermoelectric performance in $n$-type SnSe, while this direction is blocked in $p$-type SnSe, where in-plane transport is preferred. Our results predict, that $n$-type SnSe is potentially even better thermoelectric material than $p$-type one. Theoretical results are compared with single crystal $p$-SnSe measurements, and good agreement is found.

cond-mat.mtrl-sci

Discovery and characterization of magnetism in sigma-phase intermetallic Fe-Re compounds

Systematic experimental (vibrating sample magnetometry) and theoretical (electronic structure calculations using charge and spin self-consistent Korringa-Kohn-Rostoker Green function method) studies were performed on a series of intermetallic sigma-phase Fe(100-x)Re(x) (x = 43-53) compounds. Clear evidence was found that all investigated samples exhibit magnetism with an ordering temperature ranging between 65 K for x = 43 and 23 K for x = 53. The magnetism was revealed to be itinerant and identified as a spin-glass (SG) possibly having a re-entrant character. The SG was found to be heterogeneous viz. two regimes could be distinguished as far as irreversibility in temperature dependence of magnetization is concerned: (1) of a weak irreversibility and (2) of a strong one. According to the theoretical calculations the main contribution to the magnetism comes from Fe atoms occupying all five sub lattices. Re atoms have rather small moments. However, the calculated average magnetic moments are highly (ferromagnetic ordering model) or moderately (antiparallel ordering model) overestimated relative to the experimental data.

cond-mat.str-el

Importance of relativistic effects in electronic structure and thermopower calculations for Mg2Si, Mg2Ge and Mg2Sn

We present a theoretical study of the influence of the relativistic effects on electronic band structure and thermopower of Mg2X(X= Si, Ge, Sn) semiconductors. The full potential Korringa-Kohn-Rostoker (KKR) method is used, and the detailed comparison between the fully relativistic and semi-relativistic electronic structure features is done. We show that the spin-orbit (S-O) interaction splits the valence band structure at Gamma point in good agreement with the experimental data, and this effect strongly depends on X atom. The S-O modifications of the topology of the Gamma-centered hole-like Fermi surface pockets lead to a change in electron transport properties, which are investigated using the Boltzmann approach. In addition, the simple and efficient method is presented for the calculation of density of states effective mass m*, and then used to examine the impact of relativistic effects on m*. It is found that S-O coupling of the valence bands reduces effective mass and therefore significantly lowers the thermopower, primarily in Mg2Sn, but also in Mg2Ge. A detrimental influence of the S-O interaction on thermoelectric performance of p-type Mg2X is analyzed in function of temperature (10-900 K) and carrier concentration (10^18-10^22 cm-3). Interestingly, similar calculations in n-type Mg2X, show negligible effect of the S-O interaction on lowest conduction bands and consequently also on the Seebeck coefficient.

cond-mat.mtrl-sci

Sigma-phase in the Fe-Re alloy system: experimental and theoretical studies

X-ray diffraction (XRD) and Mössbauer spectroscopy techniques combined with theoretical calculations based on the Korringa-Kohn-Rostoker (KKR) electronic structure calculation method were used to investigate σ-phase Fe_{100-x}Re_{x} alloys (x = 43, 45, 47, 49 and 53). Structural data such as site occupancies and lattice constants were derived from the XRD patters, while the average isomer shift and distribution curves of the quadrupole splitting were obtained from the Mössbauer spectra. Fe-site charge-densities and the quadrupole splittings were computed with the KKR method for each lattice site. The calculated quantities combined with the experimentally determined site occupancies were successfully used to decompose the measured Mössbauer spectra into five components corresponding to the five sublattices.

cond-mat.mtrl-sci

Structural and hyperfine characterization of σ-phase Fe-Mo alloys

A series of nine samples of σ-Fe_{100-x}Mo_x with 44<x<57 were synthesized by a sintering method. The samples were investigated experimentally and theoretically. Using X-ray diffraction techniques structural parameters such as lattice constants, atomic positions within the unit cell and populations of atoms over five different sublattices were determined. An information on charge-densities and electric field gradients at particular lattice sites was obtained by application of the Korringa-Kohn-Rostoker (KKR) method for electronic structure calculations. Hyperfine quantities calculated with KKR were successfully applied to analyze Mossbauer spectra measured at room temperature.

cond-mat.mtrl-sci

Formation energy in σ-phase Fe-V alloys

Formation energy of the σ-phase in the Fe-V alloy system, ΔE, was computed in the full compositional range of its occurrence (34 < x < 60) using the electronic band structure calculations by means of the KKR method. ΔE-values were found to strongly depend on the Fe concentration, also its variation with different site occupancies was characteristic of a given lattice site. Calculated magnetic and configuration entropy contributions were used to determine sublattice occupancies for various compositions and temperatures. The results agree well with those obtained from neutron diffraction measurements.

cond-mat.mtrl-sci

Study of phase stability in the $σ$-FeCr system

Formation energy of the $σ$-phase in the Fe-Cr alloy system, $ΔE$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either monotonically increasing or decreasing function of $N_{Fe}$, depending on the site on which Fe-occupancy was changed. Based on the calculated $ΔE$ - values, the average formation energy, $<ΔE>$, was determined as a weighted over probabilities of different atomic configurations. The latter has a minimum in the concentration range where the $σ$-phase exists. The minimum in that range of composition was also found for the free energy calculated for 2000 K and taking only the configurational entropy into account.

cond-mat.mtrl-sci

Magnetic properties of $σ$-FeCr alloy as calculated with the charge and spin self-consistent KKR(CPA) method

Magnetic properties of a $σ-$Fe$_{16}$Cr$_{14}$ alloy calculated with the charge and spin self- consistent Korringa-Kohn-Rostoker (KKR) and combined with coherent potential approximation (KKR-CPA) methods are reported. Non-magnetic state as well as various magnetic orderings were considered, i.e. ferromagnetic (FM) and more complex anti-parallel (called APM) arrangements for selected sublattices, as follows from the symmetry analysis. It has been shown that the Stoner criterion applied to non-magnetic density of states at the Fermi energy, $E_F$ is satisfied for Fe atoms situated on all five lattice sites, while it is not fulfilled for all Cr atoms. In FM and APM states, the values of magnetic moments on Fe atoms occupying various sites are dispersed between 0 and 2.5 $μ_B$, and they are proportional to the number of Fe atoms in the nearest-neighbor shell. Magnetic moments of Cr atoms havin much smaller values were found to be coupled antiparallel to those of Fe atoms. The average value of the magnetic moment per atom was found to be $<μ>=0.55 μ_B$ that is by a factor of 4 larger than the experimental value found for a $σ-$Fe$_{0.538}$Cr$_{0.462}$ sample. Conversely, admitting an anti- parallel ordering (APM model) on atoms situated on C and D sites, according to the group theory and symmetry analysis results, yielded a substantial reduction of $<μ>$ to 0.20 $μ_B$. Further diminution of $<μ>$ to 0.15 $μ_B$, which is very close to the experimental value of 0.14 $μ_B$, has been achieved with the KKR-CPA calculations by considering a chemical disorder on sites B, C and D.

cond-mat.mtrl-sci

Electronic structure of the sigma-phase in paramagnetic Fe-V alloys. Experimental and theoretical study

The electronic structure of $σ$-phase Fe$_{100-x}$V$_x$ compounds with 33.3 $\le x \le 60.0$ was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities $ρ_A(0)$ and electric field gradients were determined at Fe nuclei, that occupy five nonequivalent lattice sites. The highest $ρ_A(0)$ values were found on sites A and D, and the lowest one on site B, the difference ranging between 0.162 and 0.174 $\it s$-like electrons per Fe atom for $x = 33.3$ and $x = 60$, respectively. The calculated quantities combined with experimentally determined site occupancies were successfully applied to analyze $^{57}$Fe Mössbauer spectra recorded on a series of 8 samples in a paramagnetic state.

cond-mat.mtrl-sci

Magnetocaloric properties of Fe_{2-x}T_xP (T = Ru and Rh) from electronic structure calculations and magnetisation measurements

An analysis of the magnetocaloric properties of the pure and substituted Fe2P compounds is made based on KKR-CPA electronic structure calculations and magnetisation M(H,T) measurements. The computed electronic densities of states and magnetic moments are used to calculate both the values of the electronic and magnetic entropies, which fairly agree with the experimental findings. To enlighten the magnetic properties above Curie temperature, the paramagnetic state behaviours are simulated using the disordered local moments (DLM) concept. The KKR-CPA computations show, that in Fe2P, the Fe magnetic moment of the (3f) site disappears in the DLM state, while the moment of the (3g) site is only little lowered, comparison made with the low temperature ferromagnetic state.

cond-mat.mtrl-sci

Electronic structure of the noncentrosymmetric superconductor Mg10Ir19B16

Electronic structure of a novel superconducting noncentrosymmetric compound Mg10Ir19B16 was calculated using the Korringa-Kohn-Rostoker method. Electronic part of the electron-phonon coupling constant, McMillan-Hopfield parameters, were calculated using the rigid-muffin-tin approximation (RMTA). The magnitude of the electron-phonon coupling constant, analysing atomic contributions, is discussed. Our results show, that superconductivity in Mg10Ir19B16 is presumably mediated by electron-phonon interaction.

cond-mat.supr-con

Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)

A possibility for a new family of intermetallic perovskite superconductors Sc3XB, with X = Tl, In, Ga and Al, is presented as a result of KKR electronic structure and pseudopotential phonon calculations. The large values of computed McMillan--Hopfield parameters on scandium suggest appearance of superconductivity in Sc3XB compounds. On the other hand, the possibility of weak itinerant ferromagnetic behavior of Sc3X systems is indicated by the small magnetic moment on Sc atoms in two cases of X =~ l and In. Also the electronic structure and resulting superconducting parameters for more realistic case of boron--deficient systems Sc3XB_x are computed using KKR--CPA method, by replacing boron atom with a vacancy. The comparison of the calculated McMillan--Hopfield parameters of the Sc3XB series with corresponding values in MgCNi3 and YRh3B superconductors is given, finding the favorable trends for superconductivity.

cond-mat.supr-con

Competition of ferromagnetism and superconductivity in Sc3InB

We present results of electronic structure calculations for intermetallic perovskite Sc3InB with Full--Potential KKR-LDA method. Sc3InB is very promising candidate for a new superconductor (related to 8K MgCNi3) and can be regarded as a boron-inserted cubic Sc3In, which is a high--pressure allotropic form of the hexagonal weak ferromagnet Sc3In. We predict that cubic Sc3In can be also magnetic, whereas Sc3InB having large DOS in the vicinity of EF exhibits non-magnetic ground state. Estimation of the electron--phonon coupling for Sc3InB gives $λ\simeq 1$. Furthermore, the effect of vacancy in Sc3InB{1-x} and antisite disorder in Sc3(In-B) on critical parameters is also discussed in view of KKR--CPA method. All theoretical results support possibility of the superconductivity onset in Sc3InB. Preliminary experimental measurements established the transition temperature close to 4.5 K, with a very abrupt change in susceptibility and a correlated drop of the resistivity when cooling down.

cond-mat.supr-con

Electronic structure and magnetic properties of RMnX (R= Mg, Ca, Sr, Ba, Y; X= Si, Ge) studied by KKR method

Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. The origin of their magnetic properties has been investigated emphasizing the role of the Mn sublattice. The significant influence of the Mn-Mn and Mn-$X$ interatomic distances on the Mn magnetic moment value is delineated from our computations, supporting many neutron diffraction data. We show that the marked change of $μ_{Mn}$ with the Mn-Mn and Mn-$X$ distances resulted from a redistribution between spin-up and spin-down $d$-Mn DOS rather than from different fillings of the Mn 3$d$-shell. Bearing in mind that the neutron diffraction data reported for the $R$Mn$X$ compounds are rather scattered, the KKR computations of $μ_{Mn}$ are in fair agreement with the experimental values. Comparing density of states near $E_{F}$ obtained in different magnetic orderings, one can notice that the entitled $R$Mn$X$ systems seem to 'adapt' their magnetic structures to minimize the DOS in the vicinity of the Fermi level. Noteworthy, the SrMnGe antiferromagnet exhibits a pseudo-gap behaviour at $E_{F}$, suggesting anomalous electron transport properties. In addition, the F-AF transition occurring in the disordered La$_{1-x}$Y$_{x}$MnSi alloy for the $0.8<x<1$ range is well supported by the DOS features of La$_{0.2}$Y$_{0.8}$MnSi. In contrast to the investigated $R$Mn$X$ compounds, YFeSi was found to be non-magnetic, which is in excellent agreement with the experimental data.

cond-mat.mtrl-sci

Linear aspects of the KKR formalism

We present one-dimensional KKR method with the aim to elucidate its linear features, particularly important in optimizing the numerical algorithms in energy bands computations. The conventional KKR equations based on the multiple scattering theory as well as novel forms of the secular matrix with nearly linear energy dependency of the eigenvalues are presented. The quasi-linear behaviour of these eigenvalue functions appears after (i) re-normalizing the wave functions in such a way that 'irregular' solutions vanish on the boundary of the 'muffin-tin' segments and (ii) integrating the full Green function over the whole Wigner-Seitz cell. In addition, using the aforementioned approach we derive one-dimensional analog of the generalized Lloyd formula. The novel KKR approach illustrated in one-dimension can be almost directly applied to the higher dimensional cases. This should open prospects for the accurate KKR band structure computations of very complex materials.

cond-mat.mtrl-sci