Related papers: First-principles study of native point defects in …

Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…

Doping bismuth selenide (Bi2Se3) with elements such as copper and strontium (Sr) can induce superconductivity, making the doped materials interesting candidates to explore potential topological superconducting behaviors. It was thought that…

First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…

Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…

Spontaneously broken symmetry in the ground state of Bi-based topological materials can lead to promising Topological superconductors, such as Cu-Bi2Se3, Sr-Bi2Se3 and Nb-Bi2Se3. In recent studies, coexistence of multiple Fermi surface…

Topological insulators are materials with an insulating bulk interior while maintaining gapless boundary states against back scattering. Bi$_2$Se$_3$ is a prototypical topological insulator with a Dirac-cone surface state around $\Gamma$.…

Although topological surface states are known to be robust against non-magnetic surface perturbations, their band dispersions and spatial distributions are still sensitive to the surface defects. Take Bi2Se3 as an example, we demonstrated…

Combined with magnetotransport measurements and first-principles calculations, we systematically investigated the effects of Bi incorporation on the electrical properties of the undoped InP1-xBix epilayers with 0<x<2.41%. The Hall-bar…

Defects play an important role in determining the type of carriers as well as on tuning the physical properties of layered materials. In this study, we have demonstrated that by varying the growth kinetics one can control the defects and…

The phenomenon of negative-U behavior, where a defect traps a second charge carrier more strongly than the first, has been established in many host crystals. Here we report the case of four-carrier transitions for both vacancy defects in…

We use hybrid density functional calculations to assess n-type doping in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys. We focus on Si, the most promising donor dopant, and study the structural properties, formation energies and…

We present the magneto-transport and the thermoelectric (Seebeck and Nernst coefficient) studies of the Nb-doped Bi2Se3 topological superconductor. The angle-dependent magnetoresistance study highlights the anisotropy in the upper critical…

We use first-principles density functional theory (DFT) calculations to investigate the ground state structures of both BaCeO_{3} (BC) and Pd-doped BC (BCP). The relaxed structures match closely with recent experimental scattering studies,…

Using scanning tunneling microscopy and spectroscopy, we visualized the native defects in antiferromagnetic topological insulator $\mathrm{MnBi_2Te_4}$. Two native defects $\mathrm{Mn_{Bi}}$ and $\mathrm{Bi_{Te}}$ antisites can be well…

(Al$_x$Ga$_{1{\rm -}x})_2$O$_3$ alloys are frequently used in heterostructures with monoclinic Ga$_2$O$_3$, resulting in a large conduction-band offset, which leads to charge carrier confinement, a property that is desirable for device…

Resistive and magnetization properties have been measured in BiS$_2$-based samples CeO$_{1-x}$F$_{x}$BiS$_{2}$ with a systematic substitution of O with F (0 $<$ x $<$ 0.6). In contrast to the band structure calculations, it is found that…

We perform ab-initio calculations on Bi$_\mathrm{{Se}}$ antisite defects in the surface of Bi$_2$Se$_3$, finding strong low-energy defect resonances with a spontaneous ferromagnetism, fixed to an out-of-plane orientation due to an…

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…

Achieving true bulk insulating behavior in Bi$_2$Se$_3$, the archetypal topological insulator with a simplistic one-band electronic structure and sizable band gap, has been prohibited by a well-known self-doping effect caused by selenium…

Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…