Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

Synthetic Metals ◽

10.1016/j.synthmet.2015.01.013 ◽

2015 ◽

Vol 202 ◽

pp. 98-102

Author(s):

Asanee Somdee ◽

Malliga Suewattana ◽

Asawin Sinsarp ◽

Withoon Chunwachirasiri

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional

Download Full-text

Relativistic scalar and spin–orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO)8(μ-BiPh)2] and [Re2(CO)8(μ-BiPh2)2] clusters

10.1016/j.poly.2010.12.022 ◽

2011 ◽

Vol 30 (5) ◽

pp. 846-850 ◽

Author(s):

Eduardo Schott ◽

Ximena Zárate ◽

Ramiro Arratia-Pérez

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Download Full-text

Elastic stability and electronic structure of tantalum boride investigated via first-principles density functional calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2012.05.007 ◽

2012 ◽

Vol 73 (10) ◽

pp. 1197-1202 ◽

Author(s):

Hai-Hua Chen ◽

Yan Bi ◽

Yan Cheng ◽

Guangfu Ji ◽

Lingcang Cai

Keyword(s):

Electronic Structure ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Elastic Stability

Download Full-text

An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

Solid State Communications ◽

10.1016/j.ssc.2010.04.012 ◽

2010 ◽

Vol 150 (27-28) ◽

pp. 1238-1240 ◽

Author(s):

Maryam Mirzaei ◽

Mahmoud Mirzaei

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Structure Study ◽

Coupling Constants ◽

Quadrupole Coupling ◽

Download Full-text

Molecular structure, electronic structure and vibrational spectra of metal-free, N,N′-dideuterio, and magnesium tetrakis(thiadiazole)porphyrazines: Density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.08.029 ◽

2005 ◽

Vol 755 (1-3) ◽

pp. 179-186 ◽

Author(s):

Xianxi Zhang ◽

Zhongqiang Liu ◽

Ning Sheng ◽

Jianzhuang Jiang

Keyword(s):

Molecular Structure ◽

Electronic Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Download Full-text

Triple-domain effects on the electronic structure of Pb/Si(111)-(×): Density-functional calculations

Surface Science ◽

10.1016/j.susc.2010.12.015 ◽

2011 ◽

Vol 605 (5-6) ◽

pp. 551-554 ◽

Author(s):

Sung Chul Jung ◽

Myung Ho Kang

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional

Download Full-text

Electronic Structure of ReO3Me by Variable Photon Energy Photoelectron Spectroscopy, Absorption Spectroscopy and Density Functional Calculations

Inorganic Chemistry ◽

10.1021/ic020547+ ◽

2003 ◽

Vol 42 (6) ◽

pp. 1908-1918 ◽

Author(s):

Monica de Simone ◽

Marcello Coreno ◽

Jennifer C. Green ◽

Sean McGrady ◽

Helen Pritchard

Keyword(s):

Electronic Structure ◽

Photon Energy ◽

Absorption Spectroscopy ◽

Photoelectron Spectroscopy ◽

Density Functional Calculations ◽

Density Functional

Download Full-text

Relationship ofLi2WO4to the scheelite tungstate scintillators: Electronic structure and atomic positions from density-functional calculations

Physical Review B ◽

10.1103/physrevb.77.113101 ◽

2008 ◽

Vol 77 (11) ◽

Author(s):

D. J. Singh

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional

Download Full-text

Electronic structure and defect properties of Tl6SeI4: Density functional calculations

Physical Review B ◽

10.1103/physrevb.86.144108 ◽

2012 ◽

Vol 86 (14) ◽

Author(s):

Koushik Biswas ◽

Mao-Hua Du ◽

David J. Singh

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional

Download Full-text

Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

Physical Review B ◽

10.1103/physrevb.75.125101 ◽

2007 ◽

Vol 75 (12) ◽

Author(s):

Prabhakar P. Singh

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Phonon Interaction ◽

Electron Phonon Interaction

Download Full-text

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

MRS Proceedings ◽

10.1557/proc-801-bb2.5 ◽

2003 ◽

Vol 801 ◽

Author(s):

D.J. Singh ◽

M. Gupta

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Parent Compound ◽

Laves Phase ◽

Lattice Expansion ◽

First Principles Calculations ◽

Electronic And Magnetic Properties

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

Download Full-text