DV-X@a for Advanced NANO materials and other Interesting Topics in Materials Science

✍ Scribed by Erkki J. Brandas, Hiorohiko Adachi, Masayuki Uda, Rika Sekine (Eds.)

• Publisher: Academic
• Year: 2003
• Tongue: English
• Leaves: 467
• Series: Advances in Quantum Chemistry 42
• Category: Library

✦ Table of Contents

Content:
Editorial Board
Pages ii-iii

Contributors
Pages xiii-xvi

Preface
Page xvii
H. Adachi, M. Uda, H. Wakita

Many-electron theory for electronic transition process — Its importance in materials science Original Research Article
Pages 1-22
Hirohiko Adachi, Kazuyoshi Ogasawara

Grain boundary plasticity and failure in oxide ceramics at high temperatures Original Research Article
Pages 23-33
Taketo Sakuma

Toward structure-function relations — A hybrid quantum/classical approach Original Research Article
Pages 35-66
D.E. Ellis, O. Warschkow

Many-electron calculation for the analysis of optical absorption spectra in Cr⁴⁺-doped solid-state laser crystals Original Research Article
Pages 67-76
Takugo Ishii, Kazuyoshi Ogasawara, Hirohiko Adachi

Theoretical calculations of positron annihilation characteristics in inorganic solids — Recent advances and problems Original Research Article
Pages 77-108
M. àob, H. Sormann, J. Kuriplach

Theoretical calculation of positron lifetimes for defects in solids Original Research Article
Pages 109-126
Masataka Mizuno, Hideki Araki, Yasuharu Shirai

Recent advances in the calculations for momentum distributions of annihilating electron-positron pairs in solids Original Research Article
Pages 127-143
M. Alatalo, M.J. Puska

Electronic structures and electrode potentials of layered lithium insertion electrodes by the first principles calculation Original Research Article
Pages 145-161
Yukinori Koyama, Isao Tanaka, Hirohiko Adachi

Electronic structure of chromium aluminum oxide Original Research Article
Pages 163-173
Jyunju Chang, Youngmin Choi, Jae Do Lee

Electronic states associated with bond disorder at ZnO grain boundaries Original Research Article
Pages 175-186
Fumiyasu Oba, Isao Tanaka, Hirohiko Adachi

Chemical bonding state of sodium silicates Original Research Article
Pages 187-198
Tokuro Nanba, Tatsuya Hagiwara, Yoshinari Miura

First principles calculations of pressure-induced structural phase transition of Co Original Research Article
Pages 199-207
Tomoyuki Yamamoto

Electronic structure of Er doped GaAs Original Research Article
Pages 209-214
Shinichi Itoh

Electronic structures of Sr_1−xLa_xRuO₃ Original Research Article
Pages 215-222
H. Nakatsugawa, E. Iguchi, Y. Oohara

DV-Xα cluster calculations of spin-states in hydrogen and Cu oxide clusters Review Article
Pages 223-238
Kimichika Fukushima

New pseudo-binary titanium silicide systems for lowering phase transformation temperature Review Article
Pages 239-261
K. Takai, M. Seike, K. Tanaka, Y. Hayafuji

Local electronic structures of hydrogen and phase stability of vanadium hydride, V₂H Original Research Article
Pages 263-273
Hiroshi Yukawa, Shigeyuki Ito, Daisuke Yamashita, Masahiko Morinaga

Superconducting transition temperature of Laves phase V₂Zr compounds with alloyed magnetic elements Review Article
Pages 275-281
Wataru Takahara, Hiroshi Maeda, Fumiyoshi Minami

A new approach to electron transition during inner-shell ionization Original Research Article
Pages 283-297
Takeshi Mukoyama, Masayuki Uda

Density functional theory calculations of quantum electron transport: carbon nanotubes-gold contacts Original Research Article
Pages 299-314
JoséLuis Mozos, Pablo Ordejón, Mads Brandbyge, Jeremy Taylor, Kurt Stokbro

Energetics and chemical bonding of lithium absorbed carbon nanotubes Review Article
Pages 315-330
Yi Liu, Hiroshi Yukawa, Masahiko Morinaga

Interpreting Auger spectra in cluster approximation Review Article
Pages 331-352
László Kövér

Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC₂N Original Research Article
Pages 353-361
Yasuji Muramatsu

Theories for excited states Review Article
Pages 363-381
Á. Nagy

New perspectives in theoretical chemical physics Review Article
Pages 383-397
Erkki J. Brändas

Near edge structures of Mg-, Co-, Cu- and Zn-tetraphenylporphyrins measured by PESA and calculated with DV-Xα Original Research Article
Pages 399-405
Y. Nakajima, M. Hoshino, D. Yamashita, M. Uda

Theoretical analysis of XANES for aqueous aluminum salt solutions Review Article
Pages 407-417
Shuji Matsuo, Kaori Shirozu, Yuichi Tateishi, Hisanobu Wakita, Takushi Yokoyama

Self-absorption correction for Mn, Fe and Cu L X-ray spectra based on MO calculations Original Research Article
Pages 419-427
D. Yamashita, Y. Nakajima, H. Nakamatsu, M. Uda

First-principles analysis of tunneling spectra for rutile TiO₂ (110) surface with oxygen vacancies Review Article
Pages 429-438
Yoshiyuki Sakai

Electronic structures of silicon clusters with vacancies Review Article
Pages 439-451
Noboru Esashi, Yasuhiko Ohama, Yoshinori Hayafuji

Density of states of Cu with stacking faults Original Research Article
Pages 453-463
Yoko Uchida, Tomoko Jimbo, D. Yamashita, M. Uda

Analysis of wetting property of electrode metal on A1N at their interface using discrete variational-Xα Review Article
Pages 465-474
Sunao Sugihara, Masahiro Yamamoto, Takamasa Isobe, Yukio Yutoh

Subject index
Pages 475-477