Optical properties of Nb doped SrTiO3 from first principles study

The electronic and optical properties of Nb doped SrTiO₃ are studied by ab initio linear muffin-tin orbital method in the atomic sphere approximation. The equilibrium lattice constants of SrTi_1−xNb_xO₃ with x=0.0, 0.25 and 0.5 are found by minimization of the total energy curves. The computated lattice constants are in good agreement with experimental data. Our electronic band calculation shows that the Fermi level of SrTi_1−xNb_xO₃ with x≥0.125 moves into the conduction bands and the system shows metallic behavior. The numerical results indicate that the Nb impurity atoms would lead to the distortion of the band edges. The complex dielectric function of SrTiO₃ and Nb doped SrTiO₃ are calculated using the random-phase approximation. The doping effect on the optical properties of SrTi_1−xNb_xO₃ is discussed.     

Electronic behavior in mats of single-walled carbon nanotubes under pressure

Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many electronic features. Resistance-temperature measurements in SWNTs from normal condition and under 0.4 GPa of quasi-hydrostatic pressures reveal a semiconducting-like behavior. From 0.5 to about 2.0 GPa, the resistance changes to a Kondo-like feature due to magnetic impurities used to catalyse the nanotube formation. Above 2.0 GPa, they become metallic and at about 2.4 GPa, the resistance decreases dramatically around 3 K suggesting a superconducting transition.     

Energetics and electronic properties of Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb): An ab initio study

First-principles calculations have been performed on the face-centered cubic (FCC) magnesium-transition metal (TM) hydrides Mg₇TMH₁₆ (TM=Sc, Ti, V, Y, Zr, Nb). The cohesive energies are calculated to analyze the stability, and the obtained enthalpies of formation for hydrides Mg₇TMH₁₆ have been used to investigate the possible pathways of formation reaction. The calculated enthalpy changes show that the decomposition temperatures of Mg₇TMH₁₆ are lower than that of MgH₂. The electronic densities of states reveal that all the hydrides studied here exhibit metallic characteristics. The bonding nature of Mg₇TMH₁₆ is investigated, showing stronger covalent bonding between TM and H than between Mg and H.     

Theoretical investigation on structural, magnetic and electronic properties of ferromagnetic GdN under pressure

The tight-binding linear muffin tin orbital (TB-LMTO) method within the local density approximation is used to calculate structural, electronic and magnetic properties of GdN under pressure. Both nonmagnetic (NM) and magnetic calculations are performed. The structural and magnetic stabilities are determined from the total energy calculations. The magnetic to ferromagnetic (FM) transition is not calculated. Magnetically, GdN is stable in the FM state, while its ambient structure is found to be stable in the NaCl-type (B₁) structure. We predict NaCl-type to CsCl-type structure phase transition in GdN at a pressure of 30.4 GPa. In a complete spin of FM GdN the electronic band picture of one spin shows metallic, while the other spin shows its semiconducting behavior, resulting in half-metallic behavior at both ambient and high pressures. We have, therefore, calculated electronic band structures, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments for GdN in the B₁ and B₂ phases. The magnetic moment, equilibrium lattice parameter and bulk modulus is calculated to be 6.99 μ_B, 4.935 Å and 192.13 GPa, respectively, which are in good agreement with the experimental results.     

Theoretical study of ground state and high-pressure phase of platinum carbide

We report local density-functional calculations using the full-potential linearized muffin-tin orbital method (FP-LMTO) for platinum carbide (PtC) in the, rock-salt (B1), zinc-blende (B3), wurtzite (B4), nickel-arsenide (B8) and PbO (B10) structures. The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus and its pressure derivative of PtC in these phases are determined and compared with available experimental and theoretical data.Our calculations show that the ground state phase of PtC to be zinc-blende (B3) structure at zero pressure and the nickel-arsenide (B8) structure is a high-pressure phase. The transition pressures at which this compound undergoes the structural phase transition from (B3) to (B8) and from (B3) to (B1) are found to be 34.25 and 51.28 GPa, respectively. The highest bulk modulus values in the nickel-arsenide (B8), zinc-blende (B3), rock-salt (B1) and PbO (B10) structures indicate that PtC is a hard material.     

Density functional studies on the ferromagnetic properties of (Zn,Cr)Te

We have investigated the electronic and magnetic properties of the room temperature ferromagnetic diluted magnetic semiconductor (DMS) (Zn,Cr)Te with density functional calculations. The electronic and magnetic properties of (Zn,Cr)Te are very similar with those of the typical DMS (Ga,Mn)As. The stronger ionicity of ZnTe plays a key role in the electronic and magnetic properties of (Zn,Cr)Te.     

Mn and Fe impurities in MgB2

Based on first principles calculations, we show that Mn impurities are magnetic in MgB₂ due to exchange-splitting of band. Thus, Mn impurities could act as strong magnetic scattering centres leading to pair-breaking effects in MgB₂. In contrast, we find Fe impurities in MgB₂ to be nearly non-magnetic.     

Structural, elastic and electronic properties and formation energies for hexagonal (W0.5Al0.5)C in comparison with binary carbides WC and Al4C3 from first-principles calculations

First principle calculations have been performed with the purpose to understand the peculiarities of the structural, elastic parameters and electronic properties and interatomic bonding for novel hexagonal carbide (W_0.5Al_0.5)C in comparison with binary phases WC and Al₄C₃. The geometries of all phases were optimized and their structural, elastic parameters and theoretical density were established. Besides, we have evaluated the formation energies (E_form) of W_0.5Al_0.5C for different possible preparation routes (namely for the reactions with the participation of simple substances (metallic W, Al and graphite, binary W or Al carbides and metallic Al and W, or binary W and Al carbides). The results show that the synthesis of the ternary carbide from simple substances is more favorable in comparison with the reactions with participation of W and Al carbides. Moreover, band structures, total and partial densities of states were obtained and analyzed systematically for (W_0.5Al_0.5)C, WC and Al₄C₃ phases in comparison with available theoretical and experimental data. The bonding picture in W_0.5Al_0.5C was described as a mixture of metallic, ionic and covalent contributions with the high anisotropy for the covalent W-C and Al-C bonds, where p-p like Al-C bonds become weaker than p-d like W-C bonds.     

Electronic structure and magnetic properties of Laves phase LuFe2

The electronic structure and magnetic properties of the Laves phase of LuFe₂ with C14, C15, and C36 structures has been investigated using the full-potential linearized augmented plane wave method. In order to study the stability of magnetic phases, nonmagnetic and spin-polarized calculations for ferromagnetic ordering were performed. It is found that the ferromagnetic hexagonal C14 phase is the ground-state structure and the C15 phase is an intermediate state between the C14 and C36 structures. There is an increase in the average magnetic moment on the Fe sites in the order of C15 →C14 →C36 structures, whereas the Lu-moment is not significantly different. We also find that there exist both localized and itinerant d electrons, resulting in antiferromagnetic ordering in the three structures. Their density-of-states, equilibrium volumes, and elastic properties are discussed, which is important for the understanding of the physical properties of LuFe₂ and may inspire future experimental research.     

Tight-binding calculation of the optical conductivity in NaxCoO2

Optical conductivity in Na_xCoO₂ is calculated with tight binding approximation. The calculated gross features agree with the experimental findings. Interband transitions between nearly degenerate t_2g bands bring about absorption in the mid-infrared and near infrared regions. Structures observed at higher energies are also quite well reproduced with the present calculation. Possible effects of electron correlation are also briefly discussed.     

On the propensity of magnetism in 3d transition-metal-MgCNi3 alloys

The effects of disorder and incipient magnetism in MgC(_Ni1-xTx)3$\mathrm{MgC}({\mathrm{Ni}}_{1-x}{\mathrm{T}}_x{)}_3$ (T≡Fe$\mathrm{T}\equiv \mathrm{Fe}$, Co or Cu) alloys are studied using coherent-potential approximation and Ginzburg–Landau coefficients. The first-principles, local-density-functional-based calculations for substitutionally disordered Fe and Co impurities in the Ni sub-lattice of MgCNi₃, in low concentrations, show that incipient magnetism resides in these materials. The overestimation of the calculated magnetic properties points to the limitations of the local-density approximation. However, using a phenomenological approach based on Ginzburg–Landau coefficients and the fixed-spin moment method, we show that MgC(_Ni1-xTx)3$\mathrm{MgC}({\mathrm{Ni}}_{1-x}{\mathrm{T}}_x{)}_3$ alloys remain paramagnetic. At expanded volumes, we also find the possibility of a ferromagnetic state for MgC(_{Ni0.95Fe0.05)3}$\mathrm{MgC}({\mathrm{Ni}}_{0.95}{\mathrm{Fe}}_{0.05}{)}_3$ and MgC(_{Ni0.90Co0.10)3}$\mathrm{MgC}({\mathrm{Ni}}_{0.90}{\mathrm{Co}}_{0.10}{)}_3$ alloys.     

Electronic properties and elastic constants of wurtzite, zinc-blende and rocksalt AlN

Electronic properties and elastic constants of AlN in the wurtzite, zinc-blende and rocksalt structures are investigated using an ab initio pseudopotential method based on the density-functional theory with both the local-density approximation and the generalized gradient approximation for the exchange-correlation functional. The numerically calculated results compare well with the existing experimental data. For elastic constants of rocksalt AlN our results are predictions.     

Electronic and structural properties of zincblende AlxIn1−xN

Numerical calculations based on first-principles are applied to study the electronic and structural properties of ternary zincblende AlInN alloy. The results indicate the lattice constant has a small deviation from the Vegard’s law. The direct and indirect bowing parameters of 4.731 ± 0.794 eV and 0.462 ± 0.285 eV are obtained, respectively, and there is a direct-indirect crossover near the aluminum composition of 0.817. The bulk modulus is monotonically increased with an increase of the aluminum composition, and the deviation parameter of bulk modulus of 10.34 ± 9.37 GPa is obtained. On the contrary, the pressure derivative of bulk modulus is monotonically decreased with an increase of the aluminum composition.     

The electronic structure and magnetism of GdSi2 by first-principles study

We have investigated electronic and magnetic properties of hexagonal, tetragonal, and orthorhombic GdSi₂, using the full-potential linearized augmented plane-wave method based on general gradient approximation for exchange-correlation potential. Antiferromagnetic (AFM) states of the GdSi₂ are found from total energy calculations to be energetically more stable, compared to ferromagnetic (FM) states in all of the considered present crystal structures. It is in good agreement with an experimental result. The calculated magnetic moments of valence electrons of the Gd atoms are 0.16, 0.14, and 0.14 μ_B for hexagonal, tetragonal, and orthorhombic crystal structures in AFM states, respectively, and the Si atoms are coupled antiferromagnetically to the Gd atoms irrespective of crystal structure even though their magnitudes are negligible.     

Prediction study of structural and elastic properties under pressure effect of M2SnC (M=Ti, Zr, Nb, Hf)

Using first-principles calculations, we have studied the structural and elastic properties of M₂SnC, with M=Ti, Zr, Nb and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions along the a-axis were higher than those along the c-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear dependence of the elastic stiffnesses on the pressure is found. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M₂SnC aggregates. We estimated the Debye temperature of M₂SnC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti₂SnC, Zr₂SnC, Nb₂SnC, and Hf₂SnC compounds.     

Magnetic properties,electronic structure,and optical properties of the filled skutterudite BaFe4Sb12

The magnetic properties, electronic structure, and optical properties of the filled skutterudite BaFe₄Sb₁₂ are calculated by the first-principles full-potential linearized augmented plane wave (FPLAPW) plus local orbital method. It is found that the local spin density approximation (LSDA) method appears more accurate than the generalized gradient approximation (GGA) method in calculating the electronic structures and optical properties of this compound. Furthermore, our calculated lattice constant and spin magnetic moments with the LSDA method are in overall better agreement with experiment. In contrast with recent experiment, our calculations are in good agreement with experimental reflectivity spectra and optical conductivity spectrum.     

Prediction study of elastic properties under pressure effect for filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs

First principle calculations of elastic properties under pressure of the filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs are presented, using the pseudo-potential plane-waves approach based on density functional theory, within the local density approximation. Elastic constants, bulk modulus, Young’s modulus and Poisson’s ratio are calculated at zero pressure. A linear dependence of the bulk modulus and elastic constants with applied pressure is found. As the experimental elastic constants are not available for LiZnX, we have also calculated the elastic constants of GaN, GaP and GaAs, the binary analogues of LiZnN, LiZnP and LiZnAs, respectively, for checking the reliability and accuracy of our predicted results for LiZnX. The obtained results agree well with the available experimental data.     

First-principles study of the electronic and optical properties of rutile TiO2

The electronic, structural properties and optical properties of the rutile TiO₂ have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our results including lattice parameter, bulk modulus, density of states, the reflectivity spectra, the refractive index and band gap are compared with the experimental data. We present calculations of the frequency-dependent complex dielectric function ε(ω) and its zero-frequency limit ε₁(0).     

Mechanical Properties and Electronic Structures of Cotunnite TiO2

Based on the first-principles plane-wave basis pseudopotential calculations, we investigate mechanical properties and electronic structures of the hardest known oxide, cotunnite TiO2. The calculated results show that cotunnite TiO2 has the highest bulk modulus （348 GPa） and hardness （32 GPa） among the high-pressure phases of TiO2, but its mechanical properties are not superior to those of c-BN. Moreover, the high hardness of cotunnite TiO2 can be understood from both the dense crystal structure （high valence electron density and short bond lengths） and the unusual mixtures of covalent and ionic bonding of Ti-O.     

Magnetic anomalies in single crystalline ErPd2Si2

Considering certain interesting features in the previously reported ¹⁶⁶Er Mössbauer effect, and neutron diffraction data on the polycrystalline form of ErPd₂Si₂ crystallizing in the ThCr₂Si₂-type tetragonal structure, we have carried out magnetic measurements (1.8–300 K) on the single crystalline form of this compound. We observe significant anisotropy in the absolute values of magnetization (indicating that the easy axis is c-axis) as well as in features due to magnetic ordering in the plot of magnetic susceptibility χ versus temperature T at low temperatures. The χ(T) data reveal that there is a pseudo-low-dimensional magnetic order setting in at 4.8 K, with a three-dimensional antiferromagnetic order setting in at a lower temperature (3.8 K). A new finding in the χ(T) data is that, for H∥〈1 1 0〉 but not for H∥〈0 0 1〉, there is a broad shoulder in the range 8–20 K, indicative of the existence of magnetic correlations above 5 K as well, which could be related to the previously reported slow-relaxation-dominated Mössbauer spectra. Interestingly, the temperature coefficient of electrical resistivity is found to be isotropic; no feature due to magnetic ordering could be detected in the electrical resistivity data at low temperatures, which is attributed to magnetic Brillioun-zone boundary gap effects. The results reveal the complex nature of magnetism of this compound.