相关论文: Native point defects in $Ti_3GeC_2$ and $Ti_2GeC$

We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…

The behaviors of hydrogen (H) in MAX phase material Ti3SiC2 have been investigated using first-principles method. We show that a single H atom prefers to stay 1.01 {\AA} down of the Si vacancy with solution energy of about -4.07 eV,…

We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions of Ge:SiO_2 naturally set up oxygen deficiency, with vacancy…

The superconductor $FeSe_{0.5}Te_{0.5}$ was studied with Point Contact spectroscopy and specific heat in polycrystalline samples. The transition temperature determined by magnetic measurement was $T_C =14.5$ K. The size of the energy gap…

Topological insulators (TIs) have been considered as promising candidates for next generation of electronic devices due to their topologically protected quantum transport phenomena. In this work, a scheme for atomic-scale field effect…

In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…

Point-contact (PC) spectroscopy measurements on antiferromagnetic (AF) (T_N=5.2K) HoNi2B2C single crystals in the normal and two different superconducting (SC) states (T_c=8.5K and $T_c^*=5.6K) are reported. The PC study of the…

We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…

We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…

Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques. Unintentional p-type…

In a two orbital double exchange model we formulate Jahn-Teller coupled charge density wave in one electron per lattice site limit. Softening of Jahn-Teller phonons corresponding to distortion modes $Q_2$ or $Q_3$ associated with perfect…

We present the studies of magnetic properties of 2 MeV 4He+-irradiated GaN grown by metal-organic chemical-vapor deposition. Particle irradiation allowed controllable introduction of Ga-vacancy in the samples. The magnetic moments with…

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…

We have performed high resolution angle-resolved photoemission measurements on superconducting electron-doped NaFe$_{0.95}$Co$_{0.05}$As ($T_{c}\sim$18 K). We observed a hole-like Fermi surface around the zone center and two electron-like…

This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtained within ab initio calculations. We found that Th2NiC2 is…

The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…

The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…

We present a first principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in the semiconductor alloy Cd(1-x)Zn(x)Te with x<0.13. The alloy is represented by a…

We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…

Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…