Zobrazeno 1 - 10
of 718
pro vyhledávání: '"Walter, R. L."'
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with the Bethe
Externí odkaz:
http://arxiv.org/abs/2403.05473
A study is presented of the electronic band structure and optical absorption spectrum of monolayer WSe$_2$ using an all-electron quasiparticle self-consistent $GW$ approach, QS$G\hat W$, in which the screened Coulomb interaction $\hat W$ is calculate
Externí odkaz:
http://arxiv.org/abs/2402.17924
Recently, LiGa$_5$O$_8$ was identified as a cubic spinel type ultra-wide-band-gap semiconductor with a gap of about 5.36 eV and reported to be unintentionally p-type. Here we present first-principles calculations of the native defects and various of
Externí odkaz:
http://arxiv.org/abs/2402.11162
KCoO2 has been found in 1975 to exist in a unique structure with P4/nmm spacegroup with Co in a square pyramidal coordination with the Co atoms in the plane linked by O in a square arrangement reminiscent of the cuprates but its electronic structure
Externí odkaz:
http://arxiv.org/abs/2402.11030
Autor:
Dernek, Ozan, Lambrecht, Walter R. L.
The optical dielectric function of ZnGeN$_2$ is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)$G\hat W$ method using two different levels of approximation: the independent particl
Externí odkaz:
http://arxiv.org/abs/2311.17294
Hybrid functional calculations are presented for defects in LiGaO$_2$ with the fraction of non-local exchange adjusted to reproduce the recently reported exciton gap of 6.0 eV. We study how the defect transition levels of the main native defects chan
Externí odkaz:
http://arxiv.org/abs/2302.09206
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the one-elect
Externí odkaz:
http://arxiv.org/abs/2302.03150
In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory,
Externí odkaz:
http://arxiv.org/abs/2211.06285
Publikováno v:
Physical Review Materials, 6(10), 104609 (2022)
Various defects in ZnO, focused on substitutional N$_O$ and N$_2$ in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR) center repor
Externí odkaz:
http://arxiv.org/abs/2211.00469
Autor:
Dernek, Ozan, Lambrecht, Walter R. L.
Ultra-wide direct band gap semiconductors hold great promise for deep ultraviolet opto-electronic applications. Here we evaluate the potential of MgSiN$_2$-GaN alloys for this purpose. Although MgSiN$_2$ itself has an indirect gap $\sim$0.4 eV below
Externí odkaz:
http://arxiv.org/abs/2208.00908