Related papers: A first-principles study of bcc chromium beyond th…
The relative stability among the multiple spin density wave (MSDW) states in fcc transition metals has been investigated on the basis of a Ginzburg-Landau type of free energy with terms up to the fourth order in magnetic moments. Obtained…
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by…
The metal-insulator transition and the problem of d-electron delocalization are investigated in the pyrite system NiS_{2-x}Se_x under pressure using density functional theory (DFT). We test several approximations, including the generalized…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
We show that the current-density functional theory for superconductors (sc-CDFT) can describe the magnetic-field-induced first-order phase transition of aluminum from a superconducting state to a normal state. This is accomplished by…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row…
We derive equations for the quasiclassical Green's functions $\check{g}$ within a simple model of a two-band superconductor with a spin-density-wave (SDW). The elements of the matrix $\check{g}$ are the retarded, advanced, and Keldysh…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
The low-temperature charge-density-wave (CDW) state in the layered organic metals $\alpha $-(BEDT-TTF)$_2$MHg(SCN)$_4$ has been studied by means of the Shubnikov -- de Haas and de Haas -- van Alphen effects. In addition to the dominant…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…
Gadolinium stand as the favored choice among magnetic refrigerant materials for numerous active magnetic regenerator (AMR) prototypes due to its remarkable ability to exhibit a substantial change in magnetic entropy. This unique…
Van der Waals (VdW) materials have opened new directions in the study of low dimensional magnetism. A largely unexplored arena is the intrinsic tuning of VdW magnets toward new ground-states. The chromium trihalides provided the first such…
Among Heusler compounds, the ones being magnetic semiconductors (also known as spin-filter materials) are widely studied as they offer novel functionalities in spintronic/magnetoelectronic devices. The spin-gapless semiconductors are a…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
The Gutzwiller approximation (GA) for Gutzwiller-projected grand canonical wave functions with fugacity factors is investigated in detail. Our systems in general contain inhomogeneity and local magnetic moments. In deriving renormalization…