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The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
A LiFe0.6Mn0.4PO4 (LFMP) cathode exploiting the olivine structure is herein synthesized and characterized in terms of structure, morphology, and electrochemical features in a lithium cell. The material shows reversibility of the…
First-principles calculation predict that olivine Li4MnFeCoNiP4O16 has ferrotoroidic characteristic and ferrimagnetic configuration with magnetic moment of 1.56 \muB per formula unit. The ferrotoroidicity of this material makes it a…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
Designing high potential cathodes for Na-ion batteries, which are comparable in performance to Li-ion cathodes, remains a challenging task. Through comprehensive density functional calculations, we disentangle the relationship between the…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…