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Developing phosphors with narrow photoluminescence emission peaks and high chromatic stability holds significant importance in light-emitting diode (LED) display technologies, where a wide color gamut is essential to achieve the Rec. 2020…

Predictions of elliptic flow ($v_2$) and nuclear modification factor ($R_{AA}$) are provided as a function of centrality in U + U collisions at $\sqrt{s_{_{NN}}}$ = 200 GeV. Since the $^{238}$U nucleus is naturally deformed, one could…

Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…

First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate…

The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…

Our study is motivated by the prospect of several metastable states in the Sb$ ^{+} $, Au$ ^{+} $, and Hg$ ^{2+} $ ions being used as possible candidates for optical clocks. We calculate several atomic properties relevant to the development…

Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…

In the Letter [J. Nucl. Mater. 444, 356 (2014)] and Comment [Phys Rev B 90, 157101 (2014)], Soderlind et al. argue that 1) DFT based on GGA already models U metal and U-Zr alloy accurately, and 2) DFT + U models them worse than DFT…

In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…

Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…

The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…

Neutron elastic, inelastic and high energy x-ray scattering techniques are used to explore the nature of the polaron order and dynamics in La0.7Ca0.3MnO3. Static polaron correlations develop within a narrow temperature regime as the Curie…

Results of crystallographic refinement, the relationship between electron counts and structural stability, and magnetic characterization of YT$_x$Ge$_2$ (T= Cr, Mn, Fe, Co, and Ni) prepared using the arc melting method are presented. These…

U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…

A series of Pr(TM)$_2$X$_{20}$ (with TM=Ti,V,Rh,Ir and X=Al,Zn) Kondo materials, containing non-Kramers Pr$^{3+}$ $4f^2$ moments on a diamond lattice, have been shown to exhibit intertwined orders such as quadrupolar order and…

X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…

The metallic compound NaRh2O4 forms a full range solid solution to the insulating phase CaRh2O4. At a Na concentration of 0.25 moles per formula unit, we found an unexpected contribution to the specific heat at low temperature [K. Yamaura…

The electron dynamics in the normal state of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ is studied by inelastic light scattering over a wide range of doping. A strong anisotropy of the electron relaxation is found which cannot be explained by…

We have investigated the pressure dependence of the superconducting transition temperature $T_{c}$ up to 18 GPa of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+\delta}$ single crystals ranging from the highly underdoped through the nearly optimally…

The chiral condensate and dressed Polyakov loop at finite temperature and density have been investigated in the framework of Nf = 2+1 Nambu-Jona-Lasinio (NJL) model with two degenerate u, d quarks and one strange quark. In the case of…