相关论文: Ab-initio based models for temperature-dependent m…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
Recent advancements in spintronics and fundamental physical research have brought increased attention to the rare-earth-based magnetically ordered materials. One of the important properties of these materials is the temperature dependence…
Electronic, magnetic, and transport properties of the antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure, promising for the AFM spintronics, are studied from first principles using the Vienna ab-initio simulation package. We…
One-dimensional Heisenberg spin 1/2 chains with random ferro- and antiferromagnetic bonds are realized in systems such as $Sr_3 CuPt_{1-x} Ir_x O_6$. We have investigated numerically the thermodynamic properties of a generic random bond…
Neutrinoless double-beta decay (0vbb) experiments constitute a pivotal probe for elucidating the characteristics of neutrinos and further discovering new physics. Compared to the neutron transmutation doped germanium thermistors (NTD-Ge)…
Half-metallic ferromagnetic full-Heusler alloys containing Co and Mn, having the formula Co$_2$MnZ where Z a sp element, are among the most studied Heusler alloys due to their stable ferromagnetism and the high Curie temperatures which they…
Effects of the Co substitution have been observed on the structural, magnetic and magneto-transport properties of Fe2-xCoxMnSi alloy. Curie temperature (TC) and saturation magnetization (MS) of these alloys increased linearly with the Co…
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this…
Considerable efforts have been devoted recently to synthesize diluted magnetic semiconductors having ferromagnetic properties at room temperature because of their technological impacts for spintronic devices. In 2001 successful growth of…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
The large magnetocaloric effect (MCE), which accompanies the first order ferromagnetic/anti-ferromagnetic transition in CsCl-ordered Fe-Rh alloys, has been investigated by measurements in slowly cycled magnetic fields of up to 2 T in…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
Magnetic properties of more than twenty Cantor alloy samples of varying composition were investigated over a temperature range of 5 K to 300 K and in fields of up to 70 kOe using magnetometry and muon spin relaxation. Two transitions are…
We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
The antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure is a promising material for the AFM spintronics. The resistivity measurements indicate the presence of defects about whose types and concentrations is more speculated as…
Complex magneto structural behaviour of rare rich intermetallic Tb$_3$Co is reported in this study. Below the 84K (T$_N$), it undergoes a first order magnetic transition 72K confirmed from specific heat and magnetization measurements.…