First-principles theory of coloration of WO$_3$ upon charge insertion (2009)
Xue, Yu, Zhang, Yong, Zhang, Peihong
We report first-principles investigations of the coloration of WO$_3$ upon charge insertion, using sodium tungsten bronze (Na$_x$WO$_3$) as a model system. Our results explain well the systematic...
Dr. Herbert A. Hauptman, Dr. Jose Castillo, Dr. Reneta Barneva, Dr. Valentin Brimkov, Dr. Matthew Jones, Dr. Clyde Metz, ...
Conference Goals The goal of this conference is to provide professional development for faculty in the utilization of (high performance) computing tools to implement mathematical models with...
Hole doping MgB$_2$ without chemical substitution (2007)
Zhang, Peihong, Saito, Susumu, Louie, Steven G., Cohen, Marvin L.
Structures for realizing hole-doped MgB$_2$ without appealing to chemical substitutions are proposed. These structures which consist of alternating MgB$_2$ and graphene layers have small excess...
Theory of Sodium Ordering in NaxCoO2 (2005)
Zhang, Peihong, Capaz, Rodrigo B., Cohen, Marvin L., Louie, Steven G.
The ordering of Na ions in Na$_x$CoO$_2$ is investigated systematically by combining detailed density functional theory (DFT) studies with model calculations. Various ground state ordering patterns...
The Fermi surface of Na$_{x}$CoO$_2$ (2004)
Zhang, Peihong, Luo, Weidong, Cohen, Marvin L., Louie, Steven G.
Doping evolution of the Fermi surface topology of Na$_x$CoO$_2$ is studied systematically. Both local density approximation (LDA) and local spin density approximation (LSDA) predict a large Fermi...
Doping effects on the electronic and structural properties of CoO2: An LSDA+U study (2004)
Zhang, Peihong, Luo, Weidong, Crespi, Vincent H., Cohen, Marvin L., Louie, Steven G.
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a...
Amplitude correction for reduced axis scanning of layered materials (2004)
Thesis (Ph. D.)--Colorado State University, 2004.
Amplitude correction for reduced axis scanning of layered materials [electronic resource] / (2004)
Thesis (Ph. D.)--Colorado State University, 2004.
Amplitude correction for reduced axis scanning of layered materials (2004)
Thesis (Ph. D.)--Colorado State University, 2004.
This dissertation consists of two parts. The first part employs existing computational techniques to study the electronic and structural properties of novel group-IV and related materials, namely,...
Thesis (Ph. D.)--Pennsylvania State University, 2001.
Thesis (Ph. D.)--Pennsylvania State University, 2001.
The full text of the dissertation is available as a Adobe Acrobat .pdf file (157 p.) ; Adobe Acrobat Reader required to view the file.