arXiv subjects

David J. Singh

Publications and source records attributed to David J. Singh.

At least 73 records · Page 4Linked to original sources

arXiv2013

Itinerant magnetism in doped semiconducting beta-FeSi2 and CrSi2

Novel or unusual magnetism is a subject of considerable interest, particularly in metals and degenerate semiconductors. In such materials the interplay of magnetism, transport and other Fermi liquid properties can lead to fascinating physical behavior. One example is in magnetic semiconductors, where spin polarized currents may be controlled and used. We report density functional calculations predicting magnetism in doped semiconducting beta-FeSi2 and CrSi2 at relatively low doping levels particularly for n-type. In this case, there is a rapid cross-over to a half-metallic state as a function of doping level. The results are discussed in relation to the electronic structure and other properties of these compounds.

cond-mat.mtrl-sci↗

arXiv2013

Superconductivity and Magnetism in YFe$_2$Ge$_2$

We report calculations of the electronic structure and magnetic properties of YFe$_2$Ge$_2$ and discuss the results in terms of the observed superconductivity near magnetism. We find that YFe$_2$Ge$_2$ is a material near a magnetic quantum critical point based on comparison of standard density functional results that predict magnetism with experiment. The band structure and Fermi surfaces are very three dimensional and higher conductivity is predicted in the $c$-axis direction. The magnetism is of Stoner type and is predominately from an in-plane ferromagnetic tendency. The inter-layer coupling is weak giving a perhaps 2D character to the magnetism, which is in contrast to the conductivity and may be important for suppressing the ordering tendency. This is compatible with a triplet superconducting state mediated by spin fluctuations.

cond-mat.supr-con↗

arXiv2013

Electronic Structure and Upper Critical Field of Superconducting Ta$_2$PdS$_5$

We report electronic structure calculations for Ta$_2$PdS$_5$, which is a layered superconductor containing heavy elements and displaying an upper critical field, $H_{c2}(0)$, $\sim$3 times higher than the estimated Pauli limit. We show that this is a multiband superconductor that is most likely in the strong coupling regime. This provides an alternative explanation to strong spin orbit scattering for the high upper critical field.

cond-mat.supr-con↗

arXiv2013

Importance of non-parabolic band effects in the thermoelectric properties of semiconductors

We present an analysis of the thermoelectric properties of of $n$-type GeTe and SnTe in relation to the lead chalcogenides PbTe and PbSe. We find that the singly degenerate conduction bands of semiconducting GeTe and SnTe are highly non-ellipsoidal, even very close to the band edges. This leads to isoenergy surfaces with a strongly corrugated shape that is clearly evident at carrier concentrations well below 0.005 $e$ per formula unit (7 - 9 $\times$ 10$^{19}$cm$^{-3}$ depending on material) Analysis within Boltzmann theory suggests that this corrugation may be favorable for the thermoelectric transport. Our calculations also indicate that values of the power factor for these two materials may well exceed those of PbTe and PbSe. As a result these materials may exhibit $n$-type performance exceeding that of the lead chalcogenides.

cond-mat.mtrl-sci↗

arXiv2013

Thermoelectric properties of $β$-FeSi$_{\text2}$

We investigate the thermoelectric properties of $β$-FeSi$_{\text2}$ using first principles electronic structure and Boltzmann transport calculations. We report a high thermopower for both \textit{p}- and \textit{n}-type $β$-FeSi$_{\text2}$ over a wide range of carrier concentration and in addition find the performance for \textit{n}-type to be higher than for the \textit{p}-type. Our results indicate that, depending upon temperature, a doping level of 3$\times10{^{20}}$ - 2$\times10{^{21}}$ cm${^{-3}}$ may optimize the thermoelectric performance.

cond-mat.mtrl-sci↗

arXiv2013

Origin of the phase transition in IrTe2: structural modulation and local bonding instability

We used X-ray/neutron diffraction to determine the low temperature (LT) structure of IrTe2. A structural modulation was observed with a wavevector of k =(1/5, 0, 1/5) below Ts?285 K, accompanied by a structural transition from a trigonal to a triclinic lattice. We also performed the first principles calculations for high temperature (HT) and LT structures, which elucidate the nature of the phase transition and the LT structure. A local bonding instability associated with the Te 5p states is likely the origin of the structural phase transition in IrTe2.

cond-mat.str-el↗

arXiv2013

Crystal, magnetic, and electronic structures, and properties of new BaMnPnF (Pn = As, Sb, Bi)

New fluoropnictides BaMnPnF with Pn = As, Sb, Bi, are synthesized by stoichiometric reaction of elements with BaF\_2. The compounds crystallize in the tetragonal P4/nmm (No. 129, Z = 2) space group, with the ZrCuSiAs-type structure, as indicated by single crystal and powder X-ray diffraction results. Electrical resistivity results indicate that Pn = As, Sb, and Bi are semiconductors with band gaps of E\_g = 0.73 eV, E\_g = 0.48 eV and E\_g = 0.003 eV, respectively. Powder neutron diffraction reveals a G-type antiferromagnetic order below T\_N = 338(1) K for Pn = As, and below T\_N = 272(1) K for Pn = Sb. Magnetic susceptibility increases with temperature above 100 K for all the materials. Density functional calculations also find semiconducting antiferromagnetic compounds with strong in-plane and weaker out-of-plane exchange coupling that may result in non-Curie Weiss behavior above T\_N. There is strong covalency between Mn and pnictogen elements. The ordered magnetic moments are 3.65(5) μB/Mn for Pn = As, and 3.66(3) μB/Mn for Pn = Sb at 4 K, as refined from neutron diffraction experiments.

cond-mat.str-el↗

arXiv2013

Itinerant origin of the ferromagnetic quantum critical point in Fe(Ga,Ge)3

The electronic structure and magnetic properties of FeGa3 and doped FeGa3 are studied using density functional calculations. An itinerant mechanism for ferromagnetism is found both for n-type doping with Ge and also for p-type doping. Boltzmann transport calculations of the thermopower are also reported.

cond-mat.str-el↗

arXiv2013

Optical properties of cubic and rhombohedral GeTe

Calculations of the optical properties of GeTe in the cubic NaCl and rhombohedral ferroelectric structures are reported. The rhombohedral ferroelectric distortion increases the band gap from 0.11 eV to 0.38 eV. Remarkably, substantial changes in optical properties are found even at high energies up to 5 eV. The results are discussed in relation to the bonding of GeTe and to phase change materials based on it.

cond-mat.mtrl-sci↗

arXiv2013

Magnetism and electronic structure of La2ZnIrO6 and La2MgIrO6: candidate Jeff =1/2 Mott insulators

We study experimentally and theoretically the electronic and magnetic properties of two insulating double perovskites that show similar atomic and electronic structure, but different magnetic properties. In magnetization measurements, La2ZnIrO6 displays weak ferromagnetic behavior below 7.5 K whereas La2MgIrO6 shows antiferromagnetic behavior (AFM) below TN = 12 K. Electronic structure calculations find that the weak ferromagnetic behavior observed in La2ZnIrO6 is in fact due to canted antiferromagnetism. The calculations also predict canted antiferromagnetic behavior in La2MgIrO6, but intriguingly this was not observed. Neutron diffraction measurements confirm the essentially antiferromagnetic behavior of both systems, but lack the sensitivity to resolve the small (0.22 μB/Ir) ferromagnetic component in La2ZnIrO6. Overall, the results presented here indicate the crucial role of spin-orbit coupling (SOC) and the on-site Coulomb repulsion on the magnetic, transport, and thermodynamic properties of both compounds. The electronic structure calculations show that both compounds, like Sr2IrO4, are Jeff = 1/2 Mott insulators. Our present findings suggest that La2ZnIrO6 and La2MgIrO6 provide a new playground to study the interplay between SOC and on-site Coulomb repulsion in a 5d transition metal oxide.

cond-mat.str-el↗

arXiv2013

Potential thermoelectric performance of hole-doped Cu2O

High thermoelectric performance in oxides requires stable conductive materials that have suitable band structures. Here we show based on an analysis of the thermopower and related properties using first-principles calculations and Boltzmann transport theory that hole doped Cu2O may be such a material. We find that hole-doped Cu2O has a high thermopower of above 200 microV/K even with doping levels as high as 5.5x10 20 cm-3 at 500 K, mainly attributed to the heavy valence bands of Cu2O. This is reminiscent of the cobaltate family of high performance oxide thermoelectrics and implies that hole-doped Cu2O could be an excellent thermoelectric material if suitably doped.

cond-mat.mtrl-sci↗

arXiv2013

Transport, Thermal, and Magnetic Properties of the Narrow-Gap Semiconductor CrSb2

Resistivity, Hall effect, Seebeck coefficient, thermal conductivity, heat capacity, and magnetic susceptibility data are reported for CrSb2 single crystals. In spite of some unusual features in electrical transport and Hall measurements below 100 K, only one phase transition is found in the temperature range from 2 to 750 K corresponding to long-range antiferromagnetic order below T_N ~ 273 K. Many of the low temperature properties can be explained by the thermal depopulation of carriers from the conduction band into a low mobility band located approximately 16 meV below the conduction band edge, as deduced from the Hall effect data. In analogy with what occurs in Ge, the low mobility band is likely an impurity band. The Seebeck coefficient, S, is large and negative for temperatures from 2 to 300 K ranging from ~ -70\muV/K at 300 K to -4500\muV/K at 18 K. A large maximum in |S| at 18 K is likely due to phonon drag with the abrupt drop in |S| below 18 K due to the thermal depopulation of the high mobility conduction band. The large thermal conductivity between 10 and 20 K (~350 W/m/K) is consistent with this interpretation, as are detailed calculations of the Seebeck coefficient made using the complete calculated electronic structure. These data are compared to data reported for FeSb2, which crystallizes in the same marcasite structure, and FeSi, another unusual narrow-gap semiconductor.

cond-mat.str-el↗

arXiv2012

High three dimensional thermoelectric performance from low dimensional bands

Reduced dimensionality has long been regarded as an important strategy for increasing thermoelectric performance, for example in superlattices and other engineered structures. Here we point out and illustrate by examples that three dimensional bulk materials can be made to behave as if they were two dimensional from the point of view of thermoelectric performance. Implications for the discovery of new practical thermoelectrics are discussed.

cond-mat.mtrl-sci↗

arXiv2012

Electronic Structure and Fermiology of Superconducting LaNiGa$_2$

We report electronic structure calculations for the layered centrosymmetric superconductor LaNiGa$_2$, which has been identified as having a possible triplet state based on evidence for time reversal symmetry breaking. The Fermi surface has several large sheets and is only moderately anisotropic, so that the material is best described as a three dimensional metal. These include sections that are open in the in-plane direction as well as a section that approaches the zone center. The density of states is high and primarily derived from Ga $p$ states, which hybridize with Ni $d$ states. Comparing with experimental specific heat data, we infer a superconducting $λ\le$ 0.55, which implies that this is a weak to intermediate coupling material. However, the Ni occurs in a nominal $d^{10}$ configuration in this material, which places the compound far from magnetism. Implications of these results for superconductivity are discussed.

cond-mat.supr-con↗

arXiv2012

Acoustic impedance and interface phonon scattering in Bi$_2$Te$_3$ and other semiconducting materials

We present first principles calculations of the phonon dispersions of Bi2Te3 and discuss these in relation to the acoustic phonon interface scattering in ceramics. The phonon dispersions show agreement with what is known from neutron scattering for the optic modes. We find a difference between the generalized gradient approximation and local density results for the acoustic branches. This is a consequence of an artificial compression of the van der Waals bonded gaps in the Bi2Te3 structure when using the generalized gradient approximation. As a result local density approximation calculations provide a better description of the phonon dispersions in Bi$_{2}$Te$_{3}$. A key characteristic of the acoustic dispersions is the existence of a strong anisotropy in the velocities. We develop a model for interface scattering in ceramics with acoustic wave anisotropy and apply this to Bi2Te3 and compare with PbTe and diamond.

cond-mat.mtrl-sci↗

arXiv2012

Quantum Oscillations in the High Pressure Metallic State of Ca$_2$RuO$_4$

We present evidence for quantum oscillations in the pressure-induced metallic state of the 4$d$ layered perovskite Ca$_2$RuO$_4$. A complicated oscillation spectrum is observed, which is both temperature and field dependent, with unusually light cyclotron masses in the range of $m^*/m_e$ $\sim$ 0.6 -- 3, suggesting that the pressure-induced metallic state is a weakly correlated Fermi liquid. We compare our observations to band structure calculations within the local spin density approximation, and conclude that some features of the spectrum are a result of non-linear spin splitting effects.

cond-mat.str-el↗

arXiv2012

Thermoelectric properties of AgGaTe$_2$ and related chalcopyrite structure materials

We present an analysis of the potential thermoelectric performance of p-type AgGaTe$_{2}$, which has already shown a $ZT$ of 0.8 with partial optimization, and observe that the same band structure features, such as a mixture of light and heavy bands and isotropic transport, that lead to this good performance are present in certain other ternary chalcopyrite structure semiconductors. We find that optimal performance of AgGaTe$_2$ will be found for hole concentrations between 4 $\times 10^{19}$ and 2 $\times 10^{20}$cm$^{-3}$ at 900 K, and 2 $\times 10^{19}$ and 10$^{20}$ cm$^{-3}$ at 700 K, and that certain other chalcopyrite semiconductors might show good thermoelectric performance at similar doping ranges and temperatures if not for higher lattice thermal conductivity.

cond-mat.mtrl-sci↗

arXiv2012

Wide band gap tunability in complex transition metal oxides by site-specific substitution

Fabricating complex transition metal oxides with a tuneable band gap without compromising their intriguing physical properties is a longstanding challenge. Here we examine the layered ferroelectric bismuth titanate and demonstrate that, by site-specific substitution with the Mott insulator lanthanum cobaltite, its band gap can be narrowed as much as one electron volt, while remaining strongly ferroelectric. We find that when a specific site in the host material is preferentially substituted, a split-off state responsible for the band gap reduction is created just below the conduction band of bismuth titanate. This provides a route for controlling the band gap in complex oxides for use in emerging oxide opto-electronic and energy applications.

cond-mat.mtrl-sci↗