AlB2 and MgB2: a comparative study of their electronic,phonon and superconductivity properties via first principles

ABSTRACT

Recently, the AlB₂-type compounds (such as AlB₂ and MgB₂) which exhibit Dirac Nodal Line (DNLs) semimetal on their electronic band structure and Phononic Weyl Nodal Straight Lines (PTWNLs) on their phonon spectrum, have received wide attentions on their novel properties. Up to date, no comparative studies have been investigated on their electronic structures, phonon spectrum, and electron phonon coupling (EPC) under the conditions of carrier doping and strain engineering. Here, we systemically investigate their above properties under carrier doping and strain engineering by first-principles calculations. The results show that the superconducting transition temperature T _c can be enhanced by electron doping and tensile strain. For AlB₂, the tensile strain of 6% can enhance T _c to 10.25?K and with the doping concentrate of 0.1 e^- per cell can enhance T _c reach to 9.89?K. Moreover, the physical quantities related to superconductivity of AlB₂ are more affected by carrier doping than MgB₂. Our results provide a theoretical reference to explore the correlation between electronic and phonon topological properties in AlB₂-type materials.     

Electron tunneling spectroscopy of the phonon spectrum of MgB<Subscript>2</Subscript>

The specific features of the phonon spectrum of the MgB₂ compound (T _c = 38 K) are investigated by tunneling spectroscopy. It is demonstrated that both the position and the energy width of the fundamental optical mode E _2g in the phonon spectrum are in good agreement with inelastic X-ray spectroscopy data but differ substantially from Raman spectroscopy results. Among possible factors responsible for this discrepancy, the anharmonic and nonadiabatic effects that are characteristic of the MgB₂ system are discussed.     

Raman spectra of MgB2 at high pressure and topological electronic transition

Raman spectra of MgB₂ ceramic samples were measured as a function of pressure up to 32 GPa at room temperature. The spectrum at normal conditions contains a very broad peak at ∼590 cm⁻¹ related to the E _2g phonon mode. The frequency of this mode exhibits a strong linear dependence in the pressure region from 5 to 18 GPa, whereas, beyond this region, the slope of the pressure-induced frequency shift is reduced by about a factor of two. The pressure dependence of the phonon mode up to ∼5 GPa exhibits a change in the slope, as well as a “hysteresis” effect in the frequency vs. pressure behavior. These singularities in the E _2g mode behavior under pressure support the suggestion that MgB₂ may undergo a pressure-induced topological electronic transition.     

第一性原理计算MgB2薄膜拉伸对超导电性的影响

应用全势线性响应线性糕模轨道方法计算MgB₂的电子能带结构、声子谱及电声子耦合常数,并讨论MgB₂的超导电性.通过比较MgB₂薄膜双轴拉伸前后超导电性的变化可以看出，随着a轴晶格常数增大和c轴晶格常数减小,声子谱中硼的E_2g声子频率显著下降，使得电声子耦合强度λ和声子对数平均频率ω_ln增强,提高了MgB₂薄 关键词： 超导电性 能带结构 声子频率 电声子耦合     

Prediction of superconductivity of Ta2AlC: in situ Raman spectrometry and density functional investigations

In this paper, in situ Raman spectra of Ta₂AlC are measured in the temperature range of 80–500 K at ambient pressure. The frequencies of the Raman modes decrease with increasing temperature, which have been explained by the anharmonic and thermal expansion effects. The line‐width of E_2g (ω₃) mode increases at elevated temperatures, which is found to be due to the anharmonic phonon–phonon scatterings. On the other hand, the line‐widths of E_2g (ω₁) and A_1g (ω₄) modes decrease continuously with increasing temperature, which is explained by the electron–phonon couplings of these two phonon modes with the Ta 5d electrons. The electron–phonon coupling strengths are obtained both in experiments and density functional calculations. Finally, Ta₂AlC is predicted to be a new superconductive MAX phase. Copyright © 2014 John Wiley & Sons, Ltd.     

Phonon density-of-states in the new superconductor MgB 2

We provide here experimental data on the phonon density-of-states of MgB₂ obtained by the inelastic neutron scattering technique. The measurements were performed for the natural boron-based magnesium diboride with use of a time-of-flight neutron spectrometer. Several phonon bands were observed in the phonon spectrum at energies of about 33, 55, 82 and 99 meV. We show that the cut-off energy of the density-of-states occurs at around 105 meV which is much higher than expected so far from heat-capacity data and partially explains the high T _c value observed for MgB₂. The characteristic phonon energies are indicative of an intermediate coupling regime in this compound. We conclude that a much needed neutron experiment aimed at the study of the isotopic effect in the phonon density-of-states of MgB₂ is conceivable. Received 19 March 2001     

On the possibility of a phonon mediated transport anomaly in MgB2 under compression

Results of electrical resistance measurements on MgB₂ at ambient temperature up to 25 GPa are presented. An abrupt reduction of nearly 30% in resistance around 18 GPa is observed. Band structure calculations in the presence of a frozen-in distortion of the E_2g phonon mode reveal that one of the closed Fermi sheets corresponding to the σ-band opens along the Γ-A direction at this pressure. It is suggested that the anomaly observed in the resistance is due to this phonon mediated electronic topological transition (ETT).     

Electron transport properties of MgB<Subscript>2</Subscript> in the normal state

We report measurements of the resistivity, ρ, and the Seebeck coefficient, S , of a MgB₂ sintered sample, and compare S with theoretical calculations based on precise electronic structure calculations. ρ is fitted well by a generalized Bloch-Grüneisen equation with a Debye temperature Θ _R of 1050 K. S is given by the sum of a diffusive and a phonon drag term and the behavior in the temperature region T _c < T < 0.1Θ _R follows the relationship AT+BT³. The phonon drag term indicates a strong electron-phonon interaction. The diffusive term, compared with calculations, suggests that σ bands give the main contribution to the Seebeck effect. Received 16 November 2001 and Received in final form 21 December 2001     

Physical insight of superconductivity of Nb2AlC: in situ Raman spectrometry investigation

Superconductivity of Nb₂AlC has been previously reported, but the origin is not clear. In this paper, in situ Raman spectra of Nb₂AlC are measured in the temperature range from 80 to 380 K at ambient pressure. The line‐width of E_2g (ω₁) mode increases with temperature which originates from the anharmonic phonon–phonon scattering. On the contrary the line‐widths of E_2g (ω₂) and A_1g (ω₄) modes decrease continuously at elevated temperature. The phenomenon is explained by the electron–phonon coupling. The origin of superconductivity is therefore interpreted by the coupling of Nb 4d electrons with E_2g (ω₂) and A_1g (ω₄) phonon modes. Copyright © 2013 John Wiley & Sons, Ltd.     

Phonons in red HgI2

A critical analysis of existing experimental and theoretical information on the lattice dynamics of the layered crystal α-HgI₂ is performed. It is shown that a satisfactory understanding of the character of the interatomic interaction and characteristic features of the phonon spectrum of this material can be obtained in a simple phenomenological model with eight parameters, assuming that E _g/B_1g degeneracy of the 29 cm⁻¹ Raman line is of a two-phonon nature. Fiz. Tverd. Tela (St. Petersburg) 40, 537–541 (March 1998)     

Raman scattering of NiS2

Raman scattering measurements of NiS₂ is done and five optical phonon peaks are found. These peaks are assigned to A_g, E_g and 3T_g phonons which are all of the Raman active optical phonons in pyrite-type crystal. The results are compared with those of FeS₂ and MnS₂.     

钛离子辐照对MgB2超导薄膜的载流能力和磁通钉扎能力的影响

利用混合物理化学气相沉积法(hybrid physical-chemical vapor deposition, HPCVD)可以制备出高性能的MgB₂超导薄膜, 再对薄膜进行钛(Ti)离子辐照处理.经过辐照处理后的样品被掺入了Ti元素, 与未处理的干净MgB₂样品相比,其超导转变温度没有出现大幅度的下降, 而在外加磁场下的临界电流密度得到了明显的提高,同时样品的上临界磁场也得到了提高. 在温度5 K, 外加垂直磁场为4 T的情况下, Ti离子辐照剂量为1× 10¹³/cm²的样品的临界电流密度达到了1.72× 10⁵ A/cm², 比干净的MgB₂要高出许多,而其超导转变温度仍能维持在39.9 K的较高水平.     

新型超导体MgB2的热电势和电阻率研究

测量了MgB₂的热电势和电阻率与温度的依赖关系.在100K—300K区间,热电势呈近似线性温度依赖关系,其斜率为正,表明载流子为空穴型且与能带贡献的图像相一致.与此对应,在此温区电阻率呈T²依赖关系.在100K以下,热电势和电阻率各自转变了其高温区的温度依赖关系.热电势在超导转变温度T_c(零电阻366K)到100K间有一宽峰,具有声子曳引峰的特征,表明电子-声子相互作用很强.估算了一些重要的参数,如带米能E_F、能带宽度 关键词： 新型超导体 热电势 电阻率     

Raman spectroscopic study of carbon substitution in MgB2

We study the effect of carbon doping on the Raman spectrum of the MgB₂ superconductor. Out data show that significant changes in the Raman spectra of the MgB_2−xC_x compounds occur for carbon concentrations x>0.04. The E_2g mode at ∼580 cm⁻¹ hardens only moderately upon increased doping despite direct carbon substitution in the boron layers, while the dependence of its full width at half maximum (FWHM) on x reveals the competing effects of reduced electron-phonon coupling and increased disorder. The results are discussed in the framework of anisotropic lattice contraction and the position of the σ sub-bands with respect to the Fermi energy level. The relative intensity of the phonon peak at ∼770 cm⁻¹, associated with a peak in the phonon density of states, increases considerably and dominates for x=0.08. Additionally, it hardens and broadens with increasing x in the range 0.04-0.08. These changes can be associated with carbon substitution-induced disorder in the investigated samples.     

A simple theory of 40 K superconductivity in MgB2: first-principles calculations of Tc, its dependence on boron mass and pressure

We have studied the superconducting properties of MgB₂ from first-principles under isotropic, uniaxial, and biaxial compressions. We find that the in-plane boron phonons near the zone-center are very anharmonic and strongly coupled to the planar B σ bands near the Fermi level. This mode is found to be the key to quantitatively explain the observed high T_c, the total isotope effect and the pressure dependence of T_c. We propose that a stringent test on the hole and phonon based theories of the superconductivity in MgB₂ would be a measurement of the biaxial ab-compression dependence of T_c.     

Electronic structure of MgB2

Results of ab initio electronic structure calculations on the compound MgB₂ using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent agreement with experiment. We obtain the mass enhancement parameter by using our calculated D (E _F) and the experimental specific heat data. The T _c is found to be 24.7 K.     

Physical property characterization of bulk MgB<Subscript>2</Subscript> superconductor

We report synthesis, structure/micro-structure, resistivity under magnetic field [ρ(T)H], Raman spectra, thermoelectric power S(T), thermal conductivity κ(T), and magnetization of ambient pressure argon annealed polycrystalline bulk samples of MgB₂, processed under identical conditions. The compound crystallizes in hexagonal structure with space group P6/mmm. Transmission electron microscopy (TEM) reveals electron micrographs showing various types of defect features along with the presence of 3–4 nm thick amorphous layers forming the grain boundaries of otherwise crystalline MgB₂. Raman spectra of the compound at room temperature exhibited characteristic phonon peak at 600 cm^-1. Superconductivity is observed at 37.2 K by magnetic susceptibility χ(T), resistivity ρ(T), thermoelectric power S(T), and thermal conductivity κ(T) measurements. The power law fitting of ρ(T) give rise to Debye temperature (Θ_D) at 1400 K which is found consistent with the theoretical fitting of S(T), exhibiting Θ _D of 1410 K and carrier density of 3.81 × 10²⁸/m³. Thermal conductivity κ(T) shows a jump at 38 K, i.e., at T_c, which was missing in some earlier reports. Critical current density (J_c) of up to 10⁵ A/cm² in 1–2 T (Tesla) fields at temperatures (T) of up to 10 K is seen from magnetization measurements. The irreversibility field, defined as the field related to merging of M(H) loops is found to be 78, 68 and 42 kOe at 4, 10 and 20 K respectively. The superconducting performance parameters viz. irreversibility field (H_irr) and critical current density J_c(H) of the studied MgB₂ are improved profoundly with addition of nano-SiC and nano-diamond. The physical property parameters measured for polycrystalline MgB₂ are compared with earlier reports and a consolidated insight of various physical properties is presented.     

BaVS3晶格动力学研究

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论研究了具有六角结构的BaVS₃化合物的晶格动力学性质,得到了整个声子谱.计算得到的Γ点拉曼频率和实验数据进行了比较,其中E²_2g模、A_1g模和实验测量值符合得比较好.对于E³_2g模,采用线性响应计算的结果与实验值差别较大.对该模应用冻结声子方法研究后认为差异主要是由于E³_2g模的较强的非谐性引起的.此外V原子在平面内的振动模E¹_2u出现了虚频.虚频的出现预示着六角相的BaVS₃结构的不稳定性,从而很好地解释了该材料由六角相到正交相的结构相变. 关键词： 晶格动力学 密度泛函 赝势方法 3')" href="#">BaVS₃     

High pressure raman study of Bi-2212

The hydrostatic pressure dependence of the Raman spectra of Bi₂Sr₂CaCu₂O₈ single crystals has been investigated. The energy of the A _g and B _1g modes was found to increase with pressure in agreement with previously reported measurements, except the strong mode at ～465 cm^?1, which softens with pressure, while another peak at ～458 cm^?1 appears more pronounced at low temperatures and high pressures. The energy of both modes does not seem to change with increasing pressure, up to ～5 GPa, although the average energy of the wide band has been found to soften, which is in disagreement with previously published results. Based on the modifications observed in some phonons at ～1.8 GPa, which correlate with the reduction of T _c and the deformations of the CuO₅ pyramids, we attribute the mode at ～465 cm^?1 to the vibrations of the apex oxygen atoms. All modes due to the oxygen atoms were found to be strongly anharmonic.