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Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
Structural stability, electronic structure and optical properties of CH3NH3BaI3 hybrid perovskite is examined both from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high band gap of approximately…
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…
We report a polarized Raman scattering study of the lattice dynamics of $\beta$-Li$_2$IrO$_3$ under hydrostatic pressures up to 7.62 GPa. At ambient pressure, $\beta$-Li$_2$IrO$_3$ exhibits the hyperhoneycomb crystal structure and a…
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…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si.…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…
We prepared MgB$_{2-x}$Be$_{x}$ ($x=0$, 0.2, 0.3, 0.4, and 0.6) samples where B is substituted with Be. MgB$_{2}$ structure is maintained up to $x=0.6$. In-plane and inter-plane lattice constants were found to decrease and increase,…
Excitonic condensate has been long-sought within bulk indirect-gap semiconductors, quantum wells, and 2D material layers, all tried as carrying media. Here we propose intrinsically stable 2D semiconductor heterostructures with…
The present work aims at investigating the defect accumulation and recovery dynamics in the inherently anisotropic $\beta$-Ga$_2$O$_3$ lattice. A systematic Rutherford Backscattering Spectrometry in Channelling mode (RBS/C) analysis of…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
The performance of ultra-wide band gap materials like $\beta$-Ga$_\mathrm{2}$O$_\mathrm{3}$ is critically dependent on achieving high average electric fields within the active region of the device. In this report, we show that high-k gate…
This study presents investigations of Yb-doped $\beta$-Ga$_2$O$_3$, an ultrawide bandgap semiconductor with potential use in future power and optoelectronic devices operating in high-radiation environments. The research has focused on the…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…