Related papers: First-principles evaluation of Multi-valent cation…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
Vanadium-based oxychalcogenide compounds with the inverse Lieb-lattice (ILL) structural pattern have recently been proposed as candidate altermagnets (AM). However, early studies postulated ferromagnetic interlayer coupling, a critical…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
We present a coordinated study of the paramagnetic-to-antiferromagnetic, rhombohedral-to-monoclinic, and metal-to-insulator transitions in thin-film specimens of the classic Mott insulator V$_2$O$_3$ using low-energy muon spin relaxation,…
The gate defect of the ferroelectric HfO$_2$-based Si field-effect transistor (Si FeFET) plays a dominant role in its reliability issue. The first-principles calculations are an effective method for the atomic-scale understanding of gate…
We present a detailed account of the physics of Vanadium sesquioxide (${\rm V_2O_3}$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we…
Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…
The magnetic dipole transitions in the homonuclear molecular ion H$_2^+$ are obtained for a wide range of $v$ and $L$, vibrational and total orbital momentum quantum numbers, respectively. Calculations are performed in the nonrelativistic…
Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
We argue on the basis of symmetry selection rules and Raman scattering spectra that NaV$_2$O$_5$ undergoes a charge ordering phase transition at T$_c$=34 K. Such a transition is characterized by the redistribution of the charges at the…
Theories unifying gravity and other interactions suggest the possibility of spatial and temporal variation of physical ``constants'' in the Universe. Detection of high-redshift absorption systems intersecting the sight lines towards distant…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
The aim of the present paper is to present a versatile scheme for the computation of optical properties of solids, with particular emphasis on realistic many-body calculations for correlated materials. Geared at the use with localized basis…
Because of its inherent 2-D character, the eigenvalue equation for the hindered rotation around a normal cation site of an off-center impurity nearest-neighboring an F center is the well-known Mathieu equation. We present an overview of…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…