ترغب بنشر مسار تعليمي؟ اضغط هنا

12-band $textbf{k}cdottextbf{p}$ model for dilute bismide alloys of (In)GaAs derived from supercell calculations

84   0   0.0 ( 0 )
 نشر من قبل Christopher A. Broderick
 تاريخ النشر 2013
  مجال البحث فيزياء
والبحث باللغة English




اسأل ChatGPT حول البحث

Incorporation of bismuth (Bi) in dilute quantities in (In)GaAs has been shown to lead to unique electronic properties that can in principle be exploited for the design of high efficiency telecomm lasers. This motivates the development of simple models of the electronic structure of these dilute bismide alloys, which can be used to evaluate their potential as a candidate material system for optical applications. Here, we begin by using detailed calculations based on an $sp^{3}s^{*}$ tight-binding model of (In)GaBi$_{x}$As$_{1-x}$ to verify the presence of a valence band-anticrossing interaction in these alloys. Based on the tight-binding model the derivation of a 12-band $textbf{k}cdottextbf{p}$ Hamiltonian for dilute bismide alloys is outlined. We show that the band structure obtained from the 12-band model is in excellent agreement with full tight-binding supercell calculations. Finally, we apply the 12-band model to In$_{0.53}$Ga$_{0.47}$Bi$_{x}$As$_{1-x}$ and compare the calculated variation of the band gap and spin-orbit-splitting to a variety of spectroscopic measurements performed on a series of MBE-grown In$_{0.53}$Ga$_{0.47}$Bi$_{x}$As$_{1-x}$/InP layers.


قيم البحث

اقرأ أيضاً

Using an $sp^{3}s^{*}$ tight-binding model we demonstrate how the observed strong bowing of the band gap and spin-orbit-splitting with increasing Bi composition in the dilute bismide alloy GaBi$_{x}$As$_{1-x}$ can be described in terms of a band-anti crossing interaction between the extended states of the GaAs valence band edge and highly localised Bi-related resonant states lying below the GaAs valence band edge. We derive a 12-band $textbf{k}cdottextbf{p}$ Hamiltonian to describe the band structure of GaBi$_{x}$As$_{1-x}$ and show that this model is in excellent agreement with full tight-binding calculations of the band structure in the vicinity of the band edges, as well as with experimental measurements of the band gap and spin-orbit-splitting across a large composition range. Based on a tight-binding model of GaBi$_{x}$N$_{y}$As$_{1-x-y}$ we show that to a good approximation N and Bi act independently of one another in disordered GaBi$_{x}$N$_{y}$As$_{1-x-y}$ alloys, indicating that a simple description of the band structure is possible. We present a 14-band $textbf{k}cdottextbf{p}$ Hamiltonian for ordered GaBi$_{x}$N$_{y}$As$_{1-x-y}$ crystals which reproduces accurately the essential features of full tight-binding calculations of the band structure in the vicinity of the band edges. The $textbf{k}cdottextbf{p}$ models we present here are therefore ideally suited to the simulation of the optoelectronic properties of these novel III-V semiconductor alloys.
We use a recently developed self-consistent GW approximation to present first principles calculations of the conduction band spin splitting in GaAs under [110] strain. The spin orbit interaction is taken into account as a perturbation to the scalar r elativistic hamiltonian. These are the first calculations of conduction band spin splitting under deformation based on a quasiparticle approach; and because the self-consistent GW scheme accurately reproduces the relevant band parameters, it is expected to be a reliable predictor of spin splittings. We also discuss the spin relaxation time under [110] strain and show that it exhibits an in-plane anisotropy, which can be exploited to obtain the magnitude and sign of the conduction band spin splitting experimentally.
419 - Y. J. Li , F. Jin , Z. Y. Mi 2020
We report structural and physical properties of the single crystalline ${mathrm{Ca}}{mathrm{Mn}}_{2}{mathrm{P}}_{2}$. The X-ray diffraction(XRD) results show that ${mathrm{Ca}}{mathrm{Mn}}_{2}{mathrm{P}}_{2}$ adopts the trigonal ${mathrm{Ca}}{mathrm{ Al}}_{2}{mathrm{Si}}_{2}$-type structure. Temperature dependent electrical resistivity $rho(T)$ measurements indicate an insulating ground state for ${mathrm{Ca}}{mathrm{Mn}}_{2}{mathrm{P}}_{2}$ with activation energies of 40 meV and 0.64 meV for two distinct regions, respectively. Magnetization measurements show no apparent magnetic phase transition under 400 K. Different from other ${mathrm{A}}{mathrm{Mn}}_{2}{mathrm{Pn}}_{2}$ (A = Ca, Sr, and Ba, and Pn = P, As, and Sb) compounds with the same structure, heat capacity $C_{mathrm{p}}(T)$ and $rho(T)$ reveal that ${mathrm{Ca}}{mathrm{Mn}}_{2}{mathrm{P}}_{2}$ has a first-order transition at $T$ = 69.5 K and the transition temperature shifts to high temperature upon increasing pressure. The emergence of plenty of new Raman modes below the transition, clearly suggests a change in symmetry accompanying the transition. The combination of the structural, transport, thermal and magnetic measurements, points to an unusual origin of the transition.
The challenging problem of skew scattering for Hall effects in dilute ferromagnetic alloys, with intertwined effects of spin-orbit coupling, magnetism and impurity scattering, is studied here from first principles. Our main aim is to identify chemica l trends and work out simple rules for large skew scattering in terms of the impurity and host states at the Fermi surface, with particular emphasis on the interplay of the spin and anomalous Hall effects in one and the same system. The predicted trends are benchmarked by referring to three different emph{ab initio} methods based on different approximations with respect to the electronic structure and transport properties.
While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The root o f this lies in the strong distortion N atoms exert on most host materials. Here, we resolve these issues by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, we show that the distortion field of a single N atom must be allowed to decrease so far, that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing to compute band gaps in very good agreement with experimentally derived reference values. These results open up the field of dilute nitride compound semiconductors to predictive ab initio calculations.
التعليقات
جاري جلب التعليقات جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا