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Semiconductor materials that can be doped both n-type and p-type are desirable for diode-based applications and transistor technology. Copper nitride (Cu3N) is a metastable semiconductor with a solar-relevant bandgap that has been reported…
A boost in the development of flexible and wearable electronics facilitates the design of new materials to be applied as transparent conducting films (TCFs). Although single-walled carbon nanotube (SWCNT) films are the most promising…
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
Magnetic interaction with the gapless surface states in topological insulator (TI) has been predicted to give rise to a few exotic quantum phenomena. However, the effective magnetic doping of TI is still challenging in experiment. Using…
The mineral sphalerite (ZnS) is a typical constituent at the periphery of submarine hydrothermal deposits on Earth. It has been frequently suggested to have played an important role in the prebiotic chemistry due to its prominent…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
The crystalline and magnetic structures of Ca$_2$Ru$_{1-x}$Fe$_x$O$_4$ (x=0.02, 0.05, 0.08 and 0.12) have been studied using neutron and X-ray diffraction. The Fe-doping reduces the Ru-O bond length in both apical and planar directions. The…
In order to examine to what extent the rigid-band-like electron doping scenario is applicable to the transition metal-substituted Fe-based superconductors, we have performed angle-resolved photoemission spectroscopy studies of…
Dilute magnetic semiconductors (DMS) are nonmagnetic semiconductors doped with magnetic transition metals. The recently discovered DMS material (Ba$_{1-x}$K$_{x}$)(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ offers a unique and versatile control of…
We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…
Ni-Mn-based metamagnetic shape-memory alloys exhibit a giant thermal response to magnetic fields and uniaxial stress which can be utilized in single caloric or multicaloric cooling concepts for energy-efficient and sustainable…
We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…
The hot-wall metal-organic chemical vapor deposition (MOCVD), previously shown to enable superior III-nitride material quality and high performance devices, has been explored for Mg doping of GaN. We have investigated the Mg incorporation…
The structural and magnetic behavior of Mn-site doped intermetallic manganese silicide alloys of nominal compositions Mn$_{5-x}$A$_x$Si$_3$ ($x$ = 0.05, 0.1, 0.2 and A = Ni, Cr) have been investigated with a focus to the inverted hysteresis…
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
The tuning of magnetic phase, chemical potential, and structure is crucial to observe diverse exotic topological quantum states in $MnBi_2Te_4(Bi_2Te_3)_m$ (m = 0, 1, 2, & 3). Here we show a ferromagnetic (FM) phase with a chiral crystal…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…
Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…