اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدElectronic and transport properties of the Mn-doped topological insulator Bi$_{2}$Te$_{3}$: A first-principles study
343
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi$_{2}$Te$_{3}$ doped with Mn atoms in substitutional (Mn$_{rm Bi}$) and interstitial van der Waals gap positions (Mn$_{rm i}$), which act as acceptors and donors, respectively. The effect of native Bi$_{rm Te}$- and Te$_{rm Bi}$-antisite defects and their influence on calculated electronic transport properties is also investigated. We have studied four models representing typical cases, namely (i) Bi$_{2}$Te$_{3}$ with and without native defects, (ii) Mn$_{rm Bi}$ defects with and without native defects, (iii) the same but for Mn$_{rm i}$ defects, and (iv) the combined presence of Mn$_{rm Bi}$ and Mn$_{rm i}$. It was found that lattice relaxations around Mn$_{rm Bi}$ defects play an important role for both magnetic and transport properties. The resistivity is strongly influenced by the amount of carriers, their type, and by the relative positions of the Mn-impurity energy levels and the Fermi energy. Our results indicate strategies to tune bulk resistivities, and also help to uncover the location of Mn atoms in measured samples. Calculations indicate that at least two of the considered defects have to be present simultaneously in order to explain the experimental observations, and the role of interstitials may be more important than expected.
قيم البحث
اقرأ أيضاً
We report $beta$-detected nuclear magnetic resonance ($beta$-NMR) measurements in Bi$_{2}$Se$_{3}$:Ca (BSC) and Bi$_{2}$Te$_{3}$:Mn (BTM) single crystals using $^{8}$Li$^{+}$ implanted to depths on the order of 100 nm. Above $sim 200$ K, spin-lattice
relaxation (SLR) reveals diffusion of $^{8}$Li$^{+}$, with activation energies of $sim 0.4$ eV ($sim 0.2$ eV) in BSC (BTM). At lower temperatures, the nuclear magnetic resonance (NMR) properties are those of a heavily doped semiconductor in the metallic limit, with Korringa relaxation and a small, negative, temperature-dependent Knight shift in BSC. From this, we make a detailed comparison with the isostructural tetradymite Bi$_{2}$Te$_{2}$Se (BTS) [McFadden et al., Phys Rev. B 99, 125201 (2019)]. In the magnetic BTM, the effects of the dilute Mn moments predominate, but remarkably the $^{8}$Li signal is not wiped out through the magnetic transition at 13 K, with a prominent critical peak in the SLR that is suppressed in a high applied field. This detailed characterization of the $^{8}$Li NMR response is an important step towards using depth-resolved $beta$-NMR to study the low-energy properties of the chiral topological surface state (TSS). With the bulk NMR response now established in several Bi$_{2}$Ch$_{3}$ tetradymite topological insulators (TIs), the prospect of directly probing their chiral TSS using the depth resolution afforded by $beta$-NMR remains strong.
Employing elastic and inelastic neutron scattering (INS) techniques, we report on detailed microscopic properties of the ferromagnetism in he magnetic topological insulator (Bi$_{0.95}$Mn$_{0.05}$)$_{2}$Te$_{3}$. Neutron diffraction of polycrystallin
e samples show the ferromagnetic (FM) ordering is long-range within the basal plane, and mainly 2D in character with short-range correlations between layers below $T_{mathrm{C}} approx 13$ K. Despite the random distribution of the dliute Mn atoms, we find that the 2D-like magnetic peaks are commensurate with the chemical structure, and the absence of (00L) magnetic peaks denote that the Mn$^{2+}$ magnetic moments are normal to the basal planes. Surprisingly, we observed collective magnetic excitations, in this dilute magnetic system. Despite the dilute nature, the excitations are typical of quasi-2D FM systems, albeit are severely broadened at short wavelengths, likely due to the random spatial distribution of Mn atoms in the Bi planes. Detailed analysis of the INS provide energy scales of the exchange couplings and the single ion anisotropy.
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional for the exc
hange-correlation energy, we find that the system is semiconducting with a direct band gap of ~0.8 eV, which is quite different from those obtained previously using standard functionals. Detailed analysis of a three-dimensional energy band structure indicates that there is a valley degeneracy of eight around the valence band maximum, which leads to a sharp density of states and is responsible for a large p-type Seebeck coefficient. Moreover, we find that the density of states effective masses are much larger and results in very low hole mobility of BiCuSeO. On the other hand, we find larger atomic displacement parameters for the Cu atoms, which indicates that the stronger anharmonicity of BiCuSeO may originate from the rattling behavior of Cu instead of previously believed Bi atoms.
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is cruc
ial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original bina
ry compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
