相关论文: First-principles study of point defects in LiGaO2

The ab initio electronic structure calculations of the Ni$_{2}$MnGa The alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double…

A singularly perturbed phase field model used to model lithium-ion batteries including chemical and elastic effects is considered. The underlying energy is given by $$I_\epsilon [u,c ] := \int_\Omega \left( \frac{1}{\epsilon} f(c) +…

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…

Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…

Using non-equilibrium renormalized perturbation theory, we calculate the retarded and lesser self energies, the spectral density rho(omega) near the Fermi energy, and the conductance G through a quantum dot as a function of a small bias…

We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…

We develop a new technique, based on a low-energy theorem (LET) of NSVZ type derived in arXiv:1701.07833, for the nonperturbative investigation of SU(N) QCD with N${}_f$ massless quarks - or, more generally, of massless QCD-like theories -…

We show, by use of angle-resolved photoemission spectroscopy, that underdoped Bi_2Sr_2CaCu_2O_{8+\delta} appears to have a large Fermi surface centered at (\pi,\pi), even for samples with a T_c as low as 15 K. No clear evidence of a Fermi…

A lithium-doped magnesium hydride Li$_2$MgH$_{16}$ was recently reported [Y. Sun $et$ $al$., Phys. Rev. Lett. {\bf 123}, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature $T_{\rm c}$ under high…

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…

The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…

Single crystals of LiCaAlF6 undoped and Eu, Na co-doped were studied by electron paramagnetic resonance, radioluminescence and thermally stimulated luminescence techniques applied in a correlated manner. The undoped samples exposed to X-ray…

We analyze the ``normal electronic states'' of Na_{0.35}CoO_2 based on the effective d-p model with full d-orbital freedom using the fluctuation-exchange (FLEX) approximation. They sensitively depend on the topology of the Fermi surfaces,…

We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…

Oxidizing Fe-doped BaTiO$_3$ is commonly expected to convert substitutional Fe$^{3+}$ acceptors into formal Fe$^{4+}$ centers. Yet, the experimentally accessible picture based on electron-paramagnetic resonance (EPR) is dominated by…

We report on systematic study of electronic transport in low-biased, disordered graphene nanowires. We reveal the emergence of unipolar transport as the defect concentration increases beyond 0.3\% where an almost insulating behaviour is…

V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…

Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…

The superconducting properties of high-\tc\ materials are functions of carriers concentration, which is controlled by the concentration of defects including heterovalent cations, interstitial oxygen ions, and oxygen vacancies. Here we…

We fabricate ion-gated field-effect transistors (iFET) on mechanically exfoliated multilayer MoS$_2$. We encapsulate the flake by Al$_2$O$_3$, leaving the device channel exposed at the edges only. A stable Li$^+$ intercalation in the…