Last additions: 21st April 1999
REVIEW:
Transition metal materials: a first
principles approach to the electronic structure of the insulating phase
Harrison_NM, Saunders_VR, Dovesi_R, Mackrodt_WC
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON
SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1998, Vol.356,
No.1735, pp.75-87
[abstract],[postscript]
Crystal Hartree-Fock calculations for La2NiO4 and La2CuO4
Yen-Sheng Su, T. A. Kaplan, S. D. Mahanti, and J. F. Harrison
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.16, pp.10521-10529
[PDF file]
Magnetic coupling in the weak ferromagnet CuF2
Reinhardt_P, Habas_MP, Dovesi_R, Moreira_ID, Illas_F
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.2, pp.1016-1023
[PDF file]
The importance of steric effects in the insertion compounds of transition metal oxides
Cora_F, Catlow_CRA
SOLID STATE IONICS, 1998, Vol.112, No.1-2, pp.131-135
De novo design of microporous transition metal oxides
Cora_F, Lewis_DW, Catlow_CRA
CHEMICAL COMMUNICATIONS, 1998, No.18, pp.1943-1944
Closed-shell interaction in silver and gold chlorides
Doll_K, Pyykko_P, Stoll_H
JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.109, No.6, pp.2339-2345
[PDF file]
Rubidium tetrachlorocadmate: X-ray diffraction measurements and an electronic structure study
Noiret_I, Baert_F, Odou_G, Danede_F
JOURNAL OF SOLID STATE CHEMISTRY, 1998, Vol.140, No.2, pp.371-376
A first-principles Hartree-Fock interpretation of the X-ray oxygen K- edge spectrum of haematite (alpha-Fe2O3)
Mackrodt_WC, Jollet_F, GautierSoyer_M
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1999, Vol.79, No.1, pp.25-36
First principles Hartree-Fock description of lithium insertion in oxides: I The
end members TiO2 and LiTiO2 of the system LixTiO2
W.C.Mackrodt
JOURNAL OF SOLID STATE CHEMISTRY 1999, Vol. 428, p.142
Electronic properties of the two rutiles TiO2 and VF2: A comparative study
Springborg_M, Asthalter_T, Weyrich_W
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1998, Vol.
102, No.12, pp.1760-1771
An experimental and theoretical investigation of the electronic structure of CdO
Dou_Y, Egdell_RG, Law_DSL, Harrison_NM, Searle_BG
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, Vol.10, No.38, pp.8447-8458
A comparative study of the electronic structure of alpha-MnS (alabandite) calculated at the Hartree-Fock and density functional levels of theory
Tappero_R, Lichanot_A
CHEMICAL PHYSICS, 1998, Vol.236, No.1-3, pp.97-105
Electronic structure of pyrite-type
manganese disulphide (pMnS(2)): An ab initio study
Tappero_R, Baraille_I, Lichanot_A
PHYSICAL REVIEW B-CONDENSED MATTER, 1998, Vol.58, No.3, pp.1236-1242
[PDF file]
An ab initio Hartree-Fock study
of the energies of mixing of MnO-NiO, MgO-MnO, and CaO-MnO solid solutions
Konigstein_M, Cora_F, Catlow_CRA
JOURNAL OF SOLID STATE CHEMISTRY, 1998, Vol.137, No.2, pp.261-275
First-principles Hartree-Fock description
of the electronic structure of monoclinic C2/m LixMnO2
(1>=x>=0)
Mackrodt_WC, Williamson_EA
PHILOSOPHICAL MAGAZINE B, 1998, Vol.77,
No.4, pp.1077-1092
A first principles Hartree-Fock
description of MnO at high pressures
Mackrodt_WC, Williamson_E-A., Williams_D, Allan_NL
PHILOSOPHICAL MAGAZINE B, 1998, Vol. 77, No. 4, pp. 1063-1075
Structural, electronic and magnetic
properties of KMF3
(M = Mn,Fe, Co, Ni)
Dovesi_R, Fava_FF, Roetti_C, Saunders_VR
FARADAY DISCUSSIONS, 1997, No.106, pp.173-187
Ab initio study of corundum-like
Me2O3
oxides (Me=Ti,V,Cr,Fe,Co,Ni)
Catti_M, Sandrone_G
FARADAY DISCUSSIONS, 1997, No. 106,
pp.189-203
On the structural, electronic and
magnetic properties of MnCr2O4
spinel
Fava_FF, Baraille_I, Lichanot_A, Larrieu_C, Dovesi_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.48,
pp.10715-10724
Spontaneous polarization as a Berry
phase of the Hartree-Fock wave function: The case of KNbO3
Dall'Olio_S, Dovesi_R, Resta_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.56, No.16,
pp.10105-10114
[PDF
file]
First principles calculations of
solute-hole interactions in the high Tc
oxyfluoride superconductor Sr2CuO2F2
Mackrodt_WC, Gotsis_HJ, Allan_NL
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 1997, Vol.101, No.9, pp.1242-1244
Electronic structure and properties
of Cu2O
Ruiz_E, Alvarez_S, Alemany_P, Evarestov_RA
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.56, No.12, pp.7189-7196 <
/P>
First-principles description of
the valence charge states in rutile MnO2
Mackrodt_WC, Williamson_EA
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997,
Vol.93, No.18, pp.3295-3300
[HTML]
Electronic structure of alpha-MnS
(alabandite): An ab initio study
Tappero_R, D'Arco_P, Lichanot_A
CHEMICAL PHYSICS LETTERS, 1997, Vol.273, No.1-2, pp.83-90
An ab initio Hartree-Fock study
of the magnetic states of the polymorphs of MnS
Hines_RI, Allan_NL, Bell_GS, Mackrodt_WC
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.34,
pp.7105-7118
An ab initio Hartree-Fock study
of the electron-excess gap states in oxygen-deficient rutile TiO2
Mackrodt_WC, Simson_EA, Harrison_NM
SURFACE SCIENCE, 1997, Vol.384, No.1-3, pp.192-200
First principles description of
the valence states in manganese oxides
Mackrodt_WC, Williamson_EA
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 1997, Vol.101, No.9, pp.1215-1221
First-principles Hartree-Fock description
of the electronic structure and magnetism of hole and electron states in
MnO
Mackrodt_WC, Williamson_EA
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.31,
pp.6591-6606
The nature of valence band holes
in pure and Fe-doped NiO: An ab initio Hartree-Fock study
Mackrodt_WC
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 1997, Vol.101, No.2, pp.169-175
Li and Na diffusion in TiO2
from quantum chemical theory versus electro chemical experiment
Lunell_S, Stashans_A, Ojamae_L, Lindstrom_H, Hagfeldt_A
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, Vol.119, No.31, pp.7374
-7380
[HTML]
Periodic unrestricted Hartree-Fock
study of corundumlike Ti2O3
and V2O3
Catti_M, Sandrone_G, Dovesi_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.55, No.24,
pp.16122-16131
Hartree-Fock study of the chemical
bonding in crystalline titanium oxides: TiO2,
Ti2O3,
TiO
Evarestov_RA, Leko_AV, Veryazov_VA
PHYSICA STATUS SOLIDI (b) 1997, R3, 203/1
[HTML]
An ab initio Hartree-Fock study
of alpha-MoO3
Cora_F, Patel_A, Harrison_NM, Roetti_C, Catlow_CRA
JOURNAL OF MATERIALS CHEMISTRY, 1997, Vol.7, No.6, pp.959-967
[postscript]
An ab initio study of the magnetic
coupling in bimetallic Cr-III cyanides
Harrison_NM, Searle_BG, Seddon_EA
CHEMICAL PHYSICS LETTERS, 1997, Vol.266, No.5-6, pp.507-511
A quantum mechanical investigation
of the electronic and magnetic properties of CaMnO3
perovskite
Fava_FF, D'Arco_P, Orlando_R, Dovesi_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.2, pp.489-498
CATION VALENCE CHARGE STATES OF
MNFE2O4
- AN AB INITIO HARTREE-FOCK STUDY
MACKRODT_WC, SIMSON_EA
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996,Vol.92,
No.12, pp.2043-2047
ELECTRONIC, MAGNETIC AND CRYSTAL
STRUCTURE OF CR2O3
BY THEORETICAL METHODS
CATTI_M, SANDRONE_G, VALERIO_G, DOVESI_R
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, Vol.57,
No.11, pp.1735-1741
DIRECT EVIDENCE OF O(P) HOLES IN
LI-DOPED NIO FROM HARTREE-FOCK CALCULATIONS
MACKRODT_WC, HARRISON_NM, SAUNDERS_VR, ALLAN_NL, TOWLER_MD
CHEMICAL PHYSICS LETTERS, 1996, Vol.250, No.1, pp.66-70
[gzipped postscript]
SUPEREXCHANGE INTERACTION IN K2NIF4
- AN AB INITIO HARTREE-FOCK STUDY
DOVESI_R, RICART_JM, SAUNDERS_VR, ORLANDO_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, Vol.7, No.41,
pp.7997-8007
ELECTRONIC AND MAGNETIC STRUCTURE
OF KNIF3 PEROVSKITE
RICART_JM, DOVESI_R, ROETTI_C, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.4, pp.2381-2389
AB INITIO STUDY OF ANTIFERROMAGNETIC
RUTILE-TYPE FEF2
VALERIO_G, CATTI_M, DOVESI_R, ORLANDO_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.4, pp.2422-2427
THEORETICAL-STUDY OF ELECTRONIC,
MAGNETIC, AND STRUCTURAL PROPERTIES OF ALPHA-FE2O3
(HEMATITE)
CATTI_M, VALERIO_G, DOVESI_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.51, No.12,
pp.7441-7450
MAGNETIC INTERACTIONS AND THE COOPERATIVE
JAHN-TELLER EFFECT IN KCUF3
TOWLER_MD, DOVESI_R, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.14,
pp.10150-10159
[HTML]
,[PDF file]
AB INITIO STUDY OF THE SURFACE AND
INTERFACIAL PROPERTIES OF A LAYERED MGO/NIO FILM
TOWLER_MD, HARRISON_NM, MCCARTHY_MI
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.7, pp.5375-5384
[PDF file]
LOCALIZED ELECTRON BEHAVIOR WITHIN
BAND THEORY - A HARTREE-FOCK DESCRIPTION OF MxMg1-xO
(M=Mn, Ni)
TOWLER_MD, ALLAN_NL, HARRISON_NM, SAUNDERS_VR, MACKRODT_WC
JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, Vol.7, No.31,
pp.6231-6239
[PDF
file]
CALCULATED ENTHALPIES OF MIXING
OF MNO/MGO AND NIO/MGO
HEATH_KD, MACKRODT_WC, SAUNDERS_VR, CAUSA_M
JOURNAL OF MATERIALS CHEMISTRY, 1994, Vol.4, No.6, pp.825-829
AB INITIO STUDY OF MNO AND NIO
TOWLER_MD, ALLAN_NL, HARRISON_NM, SAUNDERS_VR, MACKRODT_WC,
APRA_E
PHYSICAL REVIEW B-CONDENSED MATTER, 1994, Vol.50, No.8, pp.5041-5054
[PDF file]
AB INITIO HARTREE-FOCK CALCULATIONS
OF CAO, VO, MNO AND NIO
MACKRODT_WC, HARRISON_NM, SAUNDERS_VR, ALLAN_NL, TOWLER_MD,
APRA_E, DOVESI_R
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER DEFECTS
AND MECHANICAL PROPERTIES, 1993, Vol.68, No.4, pp.653-666