Transition Metal Compounds
Theory of bonding of transition metals to nontransition metals
C. D. Gelatt, Jr., A. R. Williams, and V. L. Moruzzi Phys. Rev. B 27 , 2005 – Published 15 February 1983 ABSTRACT We present a theory of …
Read more
Structural Properties
Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry, High-Temperature Modification of ZrTe (WC Type)
Abstract: ZrTe ( MnP ) was synthesized by high-temperature methods at 1570 K in Ta ampules. The structure of the telluride was determined by mea…
Read more
Chemical Properties
Correlation between the Ionicity Character and the Charge Density in Semiconductors
A.Zaoui,(a), M. FerHat (b), B' Knrlmn (b)' J' P' Duroun (c)' and H' Aounag (a) First published: 1 September 1994 …
Read more
Electronic Properties
Electronic structure and bonding properties of cobalt oxide in the spinel structure
To download the article click on the link below: http://astro.temple.edu/~xifanwu/Papers/2011.PRB.Electronic%20structure%20and%20bonding%20prope…
Read more
Wien2k Code
First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theory
Author links open overlay panel K.B. Panda 1 K.S. Ravi Chandran Department of Metallurgical Engineering, University of Utah, 135 South 1460 East,…
Read more
Transition Metal Compounds
Features of the electronic structure of FeTe compounds
Abstract: A theoretical and experimental study of the electronic structure and nature of the chemical bonds in FeTe compounds in antiferroma…
Read more
Transition metal Elements
Electronic structure and effective chemical and magnetic exchange interactions in bcc Fe-Cr alloys
P. A. Korzhavyi* and A. V. Ruban Department of Materials Science and Engineering, Applied Material Physics, Royal Institute of Technology, SE-100 4…
Read more
Ternary Compounds
Variation of the bonding interactions and magnetism in GdAuX (X = Mg, Cd, and In)
Hem Chandra Kandpal1 , Frederick Casper1 , Gerhard H. Fecher1 , Claudia Felser1 Jürgen Kübler2 and Rainer Pöttgen3 E-mail: felser@uni-mainz.de; FA…
Read more
Interfaced Code
Critic2: a program for real-space analysis of quantum chemical interactions in solids
A. Otero-de-la-Roza ∗ Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Me…
Read more
Transition Metal Compounds
Chemical Enrichment of Nickel Sulfide
Abstract The availability of polymetallic ores is getting leaner in grade and is larger but inferior in volumes than in the past, making the…
Read more
Transition Metal Compounds
The effect of structural dimensionality on the electrocatalytic properties of the nickel selenide phase
Abstract: Nickel selenide (NiSe) nanostructures possessing different morphologies of wires, spheres and hexagons are synthesized by varying …
Read more
Transition Metal Compounds
Van der Waals Interactions in Ionic and Semiconductor Solids
Abstract: van der Waals (vdW) energy corrected density-functional theoryis applied to study the cohesive properties of ionic and s…
Read more
Transition Metal Compounds
Electronic charge density and bonding in two NiAstype solids: TiS and VS
Abstract: The electronic band structure and charge densities for two transition metal monosulfides TiS and VS, with the NiAs-type structure h…
Read more
Transition Metal Compounds
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang , Thomas Maxisch , and Gerbrand Ceder * Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambrid…
Read more
Transition Metal Compounds
Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides
Z. T. Y. Liu,1 D. Gall,2 and S. V. Khare1,* 1Department of Physics and Astronomy, The University of Toledo, 2801 West Bancroft Street, Toledo, Oh…
Read more
Transition Metal Compounds
Structural, optical and electronic properties of RFeO3
M. Kamal Vikash Mishra a Archna Sagdeo b c Vinayak Mishra d Rajesh Kumar a P.R. Sagdeo a a Material Research Laboratory, Discipline of Physics, …
Read more
Theories
A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density
Paula Mori-Sa´nchez,†,‡ A. Martı´n Penda´s,‡ and Vı´ctor Luan˜a*,‡ Contribution from the Department of Chemistry, Duke UniVersity, Box 90354, Durha…
Read more
Theories and Models
The formal valence shell model for structure of amorphous semiconductors
Jeffrey Zhaoghuai Liu ∗ P.C ∗ Department of Electrical Engineering, Princeton University, Princeton, NJ 08544, USA ∗∗ Department of Physics, …
Read more
Experimental works
On the correlation between the X-ray absorption chemical shift and the formal valence state in mixed-valence manganites
Joaquı´n Garcı´a,a * Gloria Subı´as,a Vera Cuarteroa and Javier Herrero-Martinb a Instituto de Ciencia de Materiales de Arago´n, CSIC-Universidad …
Read more
Transition Metal Compounds
Formal Valence, 3 d -Electron Occupation, and Charge-Order Transitions
Yundi Quan, Victor Pardo, and Warren E. Pickett Phys. Rev. Lett. 109 , 216401 – Published 20 November 2012 ABSTRACT While the formal valen…
Read more
Lorem Ipsum is simply dummy text of the printing and typesetting industry. Lorem Ipsum has been the industry's.