相关论文: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…

Specific heat studies of the Sr$_{1-x}$Ba$_x$Mn$_{1-y}$Ti$_y$O$_3$ polycrystalline samples performed by the relaxation and DSC methods over the temperature range 2 - 450 K are reported. Anomalies accompanying the…

Heusler-type Fe2VAl compound is a promising thermoelectric candidate with non-magnetic ground state. The present work investigates the Seebeck coefficient (S) of Fe2VAl in the temperature region 300 to 620 K with the help of experimental…

We investigate the thermodynamic properties of Heisenberg ferrimagnetic mixed-spin chains both numerically and analytically with particular emphasis on the combination of ferromagnetic and antiferromagnetic features. Employing a new…

The Self-Consistent Harmonic Approximation (SCHA) has demonstrated efficacy in discerning phase transitions and, more recently, in elucidating coherent phenomena within ferromagnetic systems. However, a notable gap in understanding arises…

We present an $\it{ab}$ $\it{initio}$ calculation of the exchange coupling for Fe/Nb multilayers using the self-consistent full-potential linearized augmented-plane wave (FLAPW) method. The exchange correlation potential has been treated in…

We present a minimal model that provides a description of the magnetic and thermodynamic properties of \Eu. The model contains two exchange coupling parameters, which are calculated using Density Functional Theory, and a local easy axis…

Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…

We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ (LSCO) for $x=0.0$ and $x=0.25$ employing 13 density functional approximations, representing the local, semi-local, and hybrid…

The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…

We provide an overview of progress on the exchange biasing of a ferromagnetic semiconductor (Ga1-xMnxAs) by proximity to an antiferromagnetic oxide layer (MnO). We present a detailed characterization study of the antiferromagnetic layer…

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to…

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…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

The development of graphene (Gr) spintronics requires the ability to engineer epitaxial Gr heterostructures with interfaces of high quality, in which the intrinsic properties of Gr are modified through proximity with a ferromagnet to allow…

We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate…

Recently reported measurements of specific heat on the compound Mn-formate di-Urea (Mn-f-2U) by Takeda et al. [Phys. Rev. B 63, 024425 (2001)] are considered. As a model to describe the overall thermodynamic behavior of such compound, the…

In search of the ferromagnetic insulators for spintronic device applications, we have studied the electronic, optical, and magnetic properties ofLa2CrNiO6(LCNO) using the first principle density functional theory (DFT)and monte carlo…

The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…

The structural and magnetic effects of non-magnetic vanadium (V) doping in helimagnetic SrFeO$_{3-\delta}$ (SFO) are investigated, focusing on up to 3% substitution at the Fe site. Structural analysis from X-ray diffraction (XRD) and Raman…