Related papers: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…
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…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
The critical temperature for magnetic order comprises a crucial property of any magnetic material and ranges from a few Kelvin in certain antiferromagnets to 1400 K in ferromagnetic Co. However, the prediction of critical temperatures based…
The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation functionals such as PBE (Perdew-Burke-Ernzerhof) in predicting…
The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical…
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to…
We find that the recently developed self consistent and appropriately normed (SCAN) meta-generalized gradient approximation, which has been found to provide highly accurate results for many materials, is, however, not able to describe the…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
Hexagonal boron nitride (hBN) is a wide band gap, van der Waals material that is highly promising for solid-state quantum technologies as a host of optically addressable, paramagnetic spin defects. Intrinsic and extrinsic point defects…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The…
We use a Green's function method to study the temperature-dependent average moment and magnetic phase-transition temperature of the striped antiferromagnetism of LaFeAsO, and other similar compounds, as the parents of FeAs-based…
Commercial fusion power plants demand magnet materials that retain structural integrity and thermal conductivity while operating under the bombardment of energetic neutrons at cryogenic temperatures. Understanding how thermo-mechanical…
Chemically ordered B2 FeRh exhibits a remarkable antiferromagnetic-ferromagnetic phase transition that is first order. It thus shows phase coexistence, usually by proceeding though nucleation at random defect sites followed by propagation…
We show that Mn_2VAl is a compound for which the generalized gradient approximation (GGA) to the exchange-correlation functional in density functional theory makes a qualitative change in predicted behavior compared to the usual local…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…