Related papers: Vacancy-Enhanced $N-N$ Bonding and Deep Level Comp…
High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO were analyzed by first principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO and BeO. In the nitrides, the stronger…
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum…
By using DFT+U, we explore the formation of oxygen vacancies and their impact on the electronic and magnetic structure in strained bulk LaNiO3 and (LaNiO3)$_1$/(LaAlO3)$_1$(001) superlattices. For bulk LaNiO3, we find that epitaxial strain…
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
Here, we report the performance of vacancy affected supercell of a hybrid Graphene-Boron Nitride embedded armchair nanoribbon (a-GNR-BN) based n-MOSFET at its ballistic transport limit using Non Equilibrium Green's Function (NEGF)…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…
Native defects in semiconductors play an important role in their optoelectronic properties. Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its conductivity is believed to be controlled primarily by Ni-vacancy…
The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In$_2$O$_3$ have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In$_2$O$_3$ system…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…