Cation substitution is a promising approach to reduce the antisite defects and further improve the efficiency of Cu2ZnSn(S,Se)4 (CZTSSe) cells. In this paper, silver (Ag) has been introduced into Cu2ZnSn(S,Se)4 (CZTSSe) thin film to replace Cu partia...
Improving ferro-piezoelectric properties of niobate-based perovskites is highly desirable for developing eco-friendly high-performance sensors and actuators. Although electro-strain coupling is usually obtained by constructing multiphase boundaries v...
Li-rich layered oxide (LRLO) materials are promising positive-electrode materials for Li-ion batteries. Antisite defects, especially nickel and lithium ions, occur spontaneously in many LRLOs, but their impact on the functional properties in batterie...
First-principles evolutionary algorithms are employed to shed light on the phase stability of Al–Nb intermetallics. While the tetragonal Al3Nb and AlNb2 structures are correctly identified as stable, the experimentally reported Laves phase of AlNb3 y...
Intrinsic point defects in NpO2 significantly impact its chemical properties, but their formation mechanisms are not fully understood. Using first-principles plane-wave pseudopotential methods, this study systematically investigates the formation pro...
Carbon coated Fe-deficient LiFexPO4 (x = 0.95, 0.96, 0.97, 0.98, 0.99) cathodes were produced by a combined co-precipitation and carbothermal reduction routes. The effect of the Fe/P atomic ratio on the crystal structure Li/Fe antisite defect, and el...
The layered oxides LiNixMnyCozO2 (NMCs, x + y + z = 1) with high nickel content (x ≥ 0.6, Ni-rich NMCs) are promising high-energy density-positive electrode materials for Li-ion batteries. Their electrochemical properties depend on Li+/Ni2+ cation di...
Double-perovskite oxide Sr2FeReO6 (SFRO) powders have promising applications in spintronics due to their half-metallicity and high Curie temperature. However, their magnetic properties suffer from the existence of anti-site defects (ASDs). Here, we r...
A series of virgin and lithia-doped Ni ferrites was synthesized using egg-white-mediated combustion. Characterization of the investigated ferrites was performed using several techniques, specifically, X-ray Powder Diffraction (XRD), Fourier-transform...
Tb-doped MgGa2O4 single crystals (0.3, 1, 3, and 5%) were synthesized by the floating zone method. The synthesized crystals had a single phase of MgGa2O4 confirmed by X-ray diffraction and high transparency in the visible wavelength. Tb3+ acted as a...
In this paper, based on the density functional theory, through thermodynamic and mechanical stability criteria, the crystal cell model of intermetallic compounds with vacancy and anti-site point defects is constructed and the lattice constant, format...
MnSb2Te4 has a similar structure to an emerging material, MnBi2Te4. According to earlier theoretical studies, the formation energy of Mn antisite defects in MnSb2Te4 is negative, suggesting its inherent instability. This is clearly in contrast to the...
Defect-mediated hexagonal boron nitride (hBN) supercells display visible optical spectra and electronic characteristics. The defects in the hBN supercells included atomic vacancy, antisite, antisite vacancy, and the substitution of a foreign atom for...
Nuclear fuel performance is deteriorated due to radiation defects. Therefore, to investigate the effect of irradiation-induced defects on nuclear fuel properties is essential. In this work, the influence of radiation defects on the thermo-mechanical...
The variation of elastic constants stiffness coefficients with respect to different percentage ratios of defects in monolayer molybdenum disulfide (MLMoS2) is reported for a particular set of atomistic nanostructural characteristics. The common metho...
The electronic structure of a series perovskites ABX3 (A = Cs; B = Ca, Sr, and Ba; X = F, Cl, Br, and I) in the presence and absence of antisite defect XB were systematically investigated based on density-functional-theory calculations. Both cubic an...
Naturally occurring lithium-rich α-spodumene (α-LiAlSi2O6) is a technologically important mineral that has attracted considerable attention in ceramics, polymer industries, and rechargeable lithium ion batteries (LIBs). The defect chemistry and dopan...
Comprehensive ab initio electronic structure calculations were performed for a newly developed deep-ultraviolet (DUV) non-linear optical (NLO) crystal Ca2B10O14F6 (CBOF) using the first principle method. Fifteen point defects including interstitial,...
Numerous studies have indicated that intrinsic defects in lithium niobate (LN) dominate its physical properties. In an Nb-rich environment, the structure that consists of a niobium anti-site with four lithium vacancies is considered the most stable s...
Sodium nickelate, NaNiO2, is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion...
Magnesium silicate (MgSiO3) is widely utilized in glass manufacturing, with its performance influenced by structural modifications. In this study, we employ classical and density functional theory (DFT) simulations to investigate the defect and dopan...
Lu3Al5O12 (LuAG) is a famous scintillator that has the advantages of high efficiency, high light yield, and fast decay after being doped with active ions. F centers (oxygen vacancies with two electrons) and antisite defects are the most important def...
First-principles calculation was used to systematically investigate hydrogen solubility in Pd3Ag phases. It was found that the solubility of hydrogen in Pd3Ag phases was much greater than in face-centered cubic (FCC) Pd, suggesting that Ag atoms enha...
We investigate the defect-dependent electronic structure and gas-sensing potential of cubic α-CsPbI3 using first-principles density functional theory and nonadiabatic molecular dynamics. Among the intrinsic defects, interstitials, vacancies, an...
This study systematically investigates the influence of temperature on the defect formation mechanisms in uranium nitride (UN) crystals using first-principles calculations. The formation energies and lattice distortion characteristics of various defe...
In the wide group of thermoelectric compounds, the half-Heusler ZrNiSn alloy is one of the most promising materials thanks to its thermal stability and narrow band gap, which open it to the possibility of mid-temperature applications. A large variety...
We report on the metastable defects introduced in the n-type 4H-SiC material by epithermal and fast neutron irradiation. The epithermal and fast neutron irradiation defects in 4H-SiC are much less explored compared to electron or proton irradiation-i...
A single crystal of lithium niobate is an important optoelectronic material. It can be grown from direct melt only in a lithium deficient non-stoichiometric form as its stoichiometric composition exhibits incongruent melting. As a result it contains...
Silicon carbide (SiC) is a promising structural and cladding material for accident tolerant fuel cladding of nuclear reactor due to its excellent properties. However, when exposed to severe environments (e.g., during neutron irradiation), lattice def...
Intrinsically low ion conductivity and unstable cathode electrolyte interface are two important factors affecting the performances of LiCoPO4 cathode material. Herein, a series of LiCo1-1.5xYxPO4@C (x = 0, 0.01, 0.02, 0.03) cathode material is synthe...
In this work, we employ computational modeling techniques to study the defect chemistry, Na ion diffusion paths, and dopant properties in sodium iron phosphate [Na3Fe2(PO4)3] cathode material. The lowest intrinsic defect energy process (0.45 eV/defec...
Wollastonite (CaSiO3) is an important mineral that is widely used in ceramics and polymer industries. Defect energetics, diffusion of Ca ions and a solution of dopants are studied using atomistic-scale simulation based on the classical pair potential...
Almandine garnet has received considerable amounts of interest due to its application in manufacturing and engineering processes. Defect processes, Fe-ion diffusion pathways, and promising dopants on the Al, Fe, and Si sites are examined using classi...
Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise potentials to examine the defect energetics, diffusion of Li-ion...
Rechargeable magnesium ion batteries have recently received considerable attention as an alternative to Li- or Na-ion batteries. Understanding defects and ion transport is a key step in designing high performance electrode materials for Mg-ion batter...
Synergetic effects in multi-phased AB2 Laves-phase-based metal hydride (MH) alloys enable the access of high hydrogen storage secondary phases, despite the lower absorption/desorption kinetics found in nickel/metal hydride (Ni/MH) batteries. Alloy de...
Phosphate-based electrolyte materials are of great interest in the field of Li-ion batteries due to their rigid structural integrity. LiGe2(PO4)3 is a NASICON-type phosphate material with high thermal and electrochemical stability. Computational simu...
Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect p...
The present review is intended for a broader audience interested in the resolution of the several decades-long controversy on the possible role of oxygen-vacancy defects in LiNbO3. Confronting ideas of a selected series of papers from classical exper...
Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi2O6. The formation of Ca-iro...
L12-Al3X (X = Li, Sc, and Zr) precipitates are the main strengthened phases of high-strength aluminum alloys and are critical for aerospace structural materials. Point defects and substitutional ternary elements change the mechanical properties of Al...
The alkali metal pyroxenes of the AVSi2O6 (A = Li and Na) family have attracted considerable interest as cathode materials for the application in Li and Na batteries. Computer modelling was carried out to determine the dominant intrinsic defects, Li...
Energy levels associated with several crystalline defects, such as zinc (VZn) and oxygen (VO) vacancies, Zn and O interstitials (Zni and Oi respectively), Zn and O antisite defects, and charged oxygen vacancies Vo-, among others, are generated by the...
The aim of this article is to examine the progress achieved in the recent years on two advanced cathode materials for EV Li-ion batteries, namely Ni-rich layered oxides LiNi0.8Co0.15Al0.05O2 (NCA) and LiNi0.8Co0.1Mn0.1O2 (NCM811). Both materials have...
Lithium aluminate, LiAlO2, is a material that is presently being considered as a tritium breeder material in fusion reactors and coating material in Li-conducting electrodes. Here, we employ atomistic simulation techniques to show that the lowest ene...
Here, we present the investigation of the magnetic properties of Li3V2(PO4)3/Li3PO4 composites, which can be potentially used as a cathode material in lithium-ion batteries. Li3V2(PO4)3/Li3PO4 was synthesized by the thermal hydrolysis method and has...
Many kinds of defects are present in AlGaN/GaN-on-Si based power electronics devices. Their identification is the first step to understand and improve device performance. Electron traps are investigated in AlGaN/GaN-on-Si power diodes using deep leve...
LiZr2(PO4)3 (LZP) is a promising solid-state electrolyte for lithium-ion batteries owing to its structurally stable NASICON-type framework and potential for rapid Li-ion conduction. In this study, classical atomistic simulations were employed to inve...
Zinc-ion batteries have attracted great interest for their low cost, safety, and high energy density. Recently, Zn3V4(PO4)6 has been reported to be a promising cathode material for zinc-ion batteries. The defect chemistry, diffusion of Zn-ions, and s...
MgAl2O4 is used in humidity sensing and measurement, and as a catalyst or catalyst support in a wide variety of applications. For such applications, a detailed understanding of the surface properties and defect structure of the spinel, and, in partic...
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