Related papers: Metastable rocksalt ZnO is $p$-type dopable
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
The effects of planar hole content, p (= x), on the static magnetic susceptibility, chi(T), of polycrystalline La2-xSrxCu1-yZnyO4 compounds were investigated over a wide range of Sr (x) and Zn (y) contents. The magnetic behavior caused by…
Superconductivity with $T_c \approx 15K$ was recently found in doped NdNiO$_2$. The Ni$^{1+}$O$_2$ layers are expected to be Mott insulators so hole doping should produce Ni$^{2+}$ with $S=1$, incompatible with robust superconductivity. We…
Co-doped ZnO is the prototypical dilute magnetic oxide showing many of the characteristics of ferromagnetism. The microscopic origin of the long range order however remains elusive, since the conventional mechanisms for the magnetic…
Numerical studies of the two-dimensional d-p model using the Gutzwiller ansatz have exhibited the incommensurate antiferromagnetic state coexisting with superconductivity in the under- and lightly doped regions. Our results are based on the…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
In this paper we investigate, computationally and experimentally, the phase stability, electronic structure properties, and the propensity for n-type doping of In$_{2}$X$_{2}$O$_{7}$ (X=Si, Ge) ternary oxides. This family of materials…
Using \emph{ab initio} band structure methods and DFT+dynamical mean-field theory approach we explore the possible formation of spin and charge stripes in the Ni-O plane of hole-doped infinite-layer nickelates, $R$NiO$_2$. Our results…
We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the…
Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and…
Scalable substitutional doping of two-dimensional (2D) transition metal dichalcogenides (TMDCs) is a prerequisite to developing next-generation logic and memory devices based on 2D materials. To date, doping efforts are still nascent. Here,…
Total and partial density of states, frequency dependent complex refractive index including extinction coefficient, optical conductivity and transmission of MgxZn1-xO (0 \leq x \leq 1) in rocksalt and wurtzite phases are calculated using…
Structural and Optical properties of the (Na0.5 K0.5)y Li 1-y NbO3 (y = 0.934 & 0.936) ceramics have been explored in terms of the X-Ray diffraction patters, Rietveld analysis, UV-Vis spectroscopy, and Kubelka-Munk functions. Rietveld…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
$Li_{2}RuO_{3}$ with a honeycomb structure undergoes a drastic transition from a regular honeycomb lattice with the $C2/m$ space group to a valence bond solid state of the $P2_{1}/m$ space group with an extremely strong dimerization at 550…
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,…
Ultra-wide-band-gap (UWBG) semiconductors have tremendous potential to advance electronic devices as device performance improves superlinearly with increasing gap. Ambipolar doping, however, has been a major challenge for UWBG materials as…