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High-valent oxo-metal complexes exhibit correlated electronic behavior on dense, low-lying electronic state manifolds, presenting challenging systems for electronic structure methods. Among these species, the iron-oxo (IV) porphyrin denoted Compound I occupies a privileged position, serving a broad spectrum of catalytic roles. The most reactive members of this family bear a thiolate axial ligan...

BaBiO3 is a material where formally Bi 4+ ions with the half-filled 6s-states form the alternating set of Bi and Bi ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6 octahedra (extension and contraction of the Bi-O bond lengths). Standard Density Functional Theory (DFT) calculations fail to obtain the crystal structure insta...

Experimental evidence shows that small Cu(2)O nanoparticles exhibit ferromagnetic or paramagnetic properties, allowing for the promising possibility to recycle the catalyst Cu(2)O easily in wastewater treatment. In this paper, theoretical calculation studying the magnetic property of copper/oxide clusters is reported. A series of Cu(m)O(n) ((m, n) = (4, 1); (4, 2); (4, 5); (16, 15); (28, 15); (...

Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga1-xMnxP (x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the g...

The electronic band structures, structural, and elastic properties of monolayer MoS2 under the biaxial strains are investigated using DFT + U methods. Significant changes in bond distances, angles, effective mass electron me* (hole mh*) observed strain. Bulk modulus decreases (increases) by increasing tensile (compressive) band-gap values unstrained 1L-MoS2 estimated as 1.78 (1.81) eV within GG...