اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدComparative experimental and Density Functional Theory (DFT) study of the physical properties of MgB2 and AlB2
49
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
In present study, we report an inter-comparison of various physical and electronic properties of MgB2 and AlB2. Interestingly, the sign of S(T) is +ve for MgB2 the same is -ve for AlB2. This is consistent our band structure plots. We fitted the experimental specific heat of MgB2 to Debye Einstein model and estimated the value of Debye temperature (theta) and Sommerfeld constant (gamma) for electronic specific heat. Further, from gamma the electronic density of states (DOS) at Fermi level N(EF) is calculated. From the ratio of experimental N (EF) and the one being calculated from DFT, we obtained value of Lembda to be 1.84, thus placing MgB2 in the strong coupling BCS category. The electronic specific heat of MgB2 is also fitted below Tc using pi-model and found that it is a two gap superconductor. The calculated values of two gaps are in good agreement with earlier reports. Our results clearly demonstrate that the superconductivity of MgB2 is due to very large phonon contribution from its stretched lattice. The same two effects are obviously missing in AlB2 and hence it is not superconducting. DFT calculations demonstrated that for MgB2 the majority of states come from Sigma and Pi 2p states of boron on the other hand Sigma band at Fermi level for AlB2 is absent. This leads to a weak electron phonon coupling and also to hole deficiency as Pi bands are known to be of electron type and hence obviously the AlB2 is not superconducting. The DFT calculations are consistent with the measured physical properties of the studied borides, i.e., MgB2 and AlB2
قيم البحث
اقرأ أيضاً
The effect of high pressures to 40 GPa on the crystal structure and lattice dynamics of AlB2 was studied by synchrotron x-ray powder diffraction, Raman spectroscopy, and first-principles calculations. There are no indications for a pressure-induced s
tructural phase transition. The Raman spectra of the metallic sample exhibit a well-defined peak near 980 cm^{-1} at 0 GPa which can be attributed to the Raman-active E_{2g} zone-center phonon. Al deficiency of ~11% in AlB2, as indicated by the x-ray data, changes qualitatively the electronic structure, and there are indications that it may have a sizable effect on the pressure dependence of the E_{2g} phonon frequency. Similar changes of the pressure dependence of phonon frequencies, caused by non-stoichiometry, are proposed as an explanation for the unusually large variation of the pressure dependence of T_c for different samples of MgB2.
Two types of MgB2 films were prepared by pulsed laser deposition (PLD) with in situ and ex situ annealing processes respectively. Significant differences in properties between the two types of films were found. The ex situ MgB2 film has a Tc of 38.1K
, while the in situ film has a depressed Tc of 34.5K. The resistivity at 40K for the in situ film is larger than that of the ex situ film by a factor of 6. The residual resistivity ratios (RRR) are 1.1 and 2.1 for the in situ and ex situ films respectively. The Jc-H curves of the in situ film show a much weaker field dependence than those of the ex situ film, attributable to stronger flux pinning in the in situ film. The small-grain feature and high oxygen level may be critical for the significant improvement of Jc in the in situ annealed MgB2 film.
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the tensile str
ain attempts to reduce the band gap while the compressive strain not much affect to band gap. The Seebeck coeficient was found to be increased with increasing temperature, which is very consistent to experiments. The electrical conductivity and power factor show highly degree of anisotropy, where in-plane direction is more dominant. The different behavior of electrical conductivity along in-plane and outof plane direction was explained due to the change of band dispersion in the valence band maximum (VBM).
The concept of quantum stress (QS) is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QS
(sigma^Q) is derived in relation to deformation potential of electronic states ({Xi}) and variation of electron density ({Delta}n), sigma^Q = {Xi}{Delta}n, as a quantum analog of classical Hooks law. Two distinct QS manifestations are demonstrated quantitatively by DFT calculations: (1) in the form of bulk stress induced by charge carriers; and (2) in the form of surface stress induced by quantum confinement. Implications of QS in some physical phenomena are discussed to underlie its importance.
We extend the two leading methods for the emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects. Furth ermore,
we introduce a hybrid formalism in which the Eliashberg approximation fo r the electron-phonon coupling is combined with the SCDFT treatment of the dynam ically screened Coulomb interaction. The methods have been tested on a set of we ll-known conventional superconductors by studying how the plasmon contribution a ffects the phononic mechanism in determining the critical temperature (tc). Our simulations show that plasmonic SCDFT leads to a good agreement between predict ed and measured tcs, whereas Eliashberg theory considerably overestimates the plasmon-mediated pairing and, therefore, tc. The hybrid approach, on the other hand, gives results close to SCDFT and overall in excellent agreement with exper iments.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
