相关论文: First-principles study the structural, magnetic, o…

We apply a method that combines the tight-binding approximation and the Lowdin down-folding procedure to evaluate the electronic band structure of the newly discovered pressure-induced superconductor CrAs. By integrating out all low-lying…

By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…

The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…

To investigate the structural and magnetic properties of Cr-doped M-type strontium hexaferrite (SrFe$_{12}$O$_{19}$) with x = (0.0, 0.5, 1.0), we perform first-principles total-energy calculations relied on density functional theory. Based…

We report the magnetic properties strongly varying with the rare-earth elements in the newly found ternary compounds $R$Al$_{0.9}$Si$_{1.1}$, which crystallize in the tetragonal $\alpha$-ThSi$_2$-type structure. For $R$ = Ce the alloy has a…

At ambient pressure CrAs undergoes a first-order transition into a double-helical magnetic state at TN = 265 K, which is accompanied by a structural transition. The recent discovery of pressure-induced superconductivity in CrAs makes it…

We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…

Atomically thin binary 2-dimensional (2D) semiconductors exhibit diverse physical properties depending on their composition, structure and thickness. By adding another element in those materials, which will lead to formation of ternary 2D…

The doping effect of Sr and transition metals Mn, Fe, Co into the direct-gap semiconductor LaZnAsO has been investigated. Our results indicate that the single phase ZrCuSiAs-type tetragonal crystal structure is preserved in…

Preliminary results on the properties of transition-metal (Ti, V, Cr, Mn, Fe, Co, Ni) $\delta$-doped ZnO are reported. Using \emph{ab-initio} electronic structure calculations the magnetic order is studied assuming both the cubic rock-salt…

We report the synthesis and investigation of the crystal structure and physical properties of the averievite-like arsenate, $(\mathrm{CsCl})\mathrm{Cu}_5\mathrm{As}_2\mathrm{O}_{10}$. Just above room temperature, this compound undergoes a…

We investigate the electronic structure of Chromium Nitride (CrN) across the first-order magneto-structural transition at T_N ~ 286 K. Resonant photoemission spectroscopy shows a gap in the 3d partial density of states at the Fermi level…

The complicated electronic, magnetic, and colossal magnetoresistant (CMR) properties of Sr and Ca doped lanthanum manganites can be understood by spin-polarized first-principles calculations. The electronic properties can be attributed to a…

Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…

Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magnetic and structural phase transitions of the spinel system Fe1+xCr2-xO4(0.0<=x<=1.0). The temperature versus Fe…

We introduce new type of ferromagnets, CaN and SrN, which were designed using first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of 1 $\mu_{\rm B}$ per chemical formula unit. Out of the…

We report the discovery of a new spin glass ground state in the transition metal monosilicides with the B20 crystallographic structure. Magnetic, transport, neutron and muon investigation of the solid solution Mn$_{1-x}$Co$_{x}$Si have…

Conventional magnetism occurs in systems which contain transition metals or rare earth ions with partially filled $d$ or $f$ shells. It is theoretically predicted that compounds of groups IA and IIA with IV and V, in some structural phases,…

The electronic structure of the magnetic semiconductor Ga$_{1-x}$Cr$_{x}$N and the effect of Si doping on it have been investigated by photoemission and soft x-ray absorption spectroscopy. We have confirmed that Cr in GaN is predominantly…

Doped Heusler compounds Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure of the ordered, doped Heusler compound Co$_2$Cr$_{1-x}$Fe$_{x}$Al ($x=n/4,…