相关论文: Correlation effects on ground-state properties of …

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…

Heusler compounds have been intensively studied owing to the important technological advancements that they provide in the field of shape memory, thermomagnetic energy conversion and spintronics. Many of their intriguing properties are…

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly…

Parameters of the energy gap and, consequently, electronic, magnetic and galvanomagnetic properties in different X$_2$YZ Heusler alloys can vary quite strongly. In particular, half-metallic ferromagnets (HMFs) and spin gapless…

Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X$_{2}$PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse…

The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…

Resonant ultrasound spectroscopy and magnetic susceptibility experiments have been used to characterize strain coupling phenomena associated with structural and magnetic properties of the shape-memory Heusler alloy series…

We study the electronic and magnetic properties of the quaternary AuMnSn$_{1-x}$Sb$_{x}$ Heusler alloys using first principles calculations. We determine their magnetic phase diagram and we show that they present a phase transition from a…

Using first-principles calculations based on density functional theory, we have studied the mechanical, electronic, and magnetic properties of Heusler alloys, namely, Ni$_{2}BC$ and Co$_{2}BC$ ($B$ = Sc, Ti, V, Cr and Mn as well as Y, Zr,…

The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r$^2$SCAN) has been…

Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…

The mixture of bond-alternating and uniform S=1/2 antiferromagnetic Heisenberg chains is investigated by the density matrix renormalization group method. The ground state magnetization curve is calculated and the exchange parameters are…

The magnetic and thermodynamic properties of a Ni2.19Mn0.81Ga alloy with coupled magnetic and structural (martensitic) phase transitions were studied experimentally and theoretically. The magnetocaloric effect was measured by a direct…

We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…

The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be…

Recent advancements in exchange-correlation functionals within density functional theory highlight the need for rigorous validation across diverse types of materials properties. In this study, we assess the performance of the newly…

The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…

Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation…

Heusler compounds constitute a large family of intermetallic materials notable for their wide variety of properties such as magnetism, multi-ferroicity, nontrivial band topology, superconductivity and so on. Among their magnetic properties…