Related papers: Hybrid functional electronic structure of PbPdO$_2…
The spinel cobalt oxide Co3O4 is a magnetic semiconductor containing cobalt ions in Co2+ and Co3+ oxidation states. We have studied the electronic, magnetic and bonding properties of Co3O4 using density functional theory (DFT) at the…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
Narrow bandgap and its tuning are important aspects of materials for their technological applications. In this context group IV VI semiconductors are one of the interesting candidates. In this paper, we explore the possibility of bandgap…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
Semiconductor-superconductor hybrid devices have been proposed as promising platforms for detecting and analyzing Majorana zero modes, which find applications in topological quantum computing. In this work, we solve the Kohn-Sham Density…