相关论文: Electronic structure and band parameters for ZnX (…

Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory calculations with different approximations. It is shown that…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…

The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…

Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…

While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…

Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…

The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…

We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…

Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…

A first-principles study has been performed to evaluate the electronic and optical properties of wurtzite Zn1-xCdxO up to x=0.25. We have employed the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation within the…

We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional…

Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different…

Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data,…

We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures,…

Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…

The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…

Cation site disorder provides a degree of freedom in the growth of ternary nitrides for tuning the technologically relevant properties of a material system. For example, the band gap of ZnGeN$_2$ changes when the ordering of the structure…

We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…

We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…