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Structural transitions and transport-half-metallic ferromagnetism in LaMnO at elevated pressure
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Mott transition of MnO under pressure: A comparison of correlated band theories
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Electronic structure of perovskite-type transition metal oxides by approximation
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Dual Nature of Improper Ferroelectricity in a Magnetoelectric Multiferroic
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On metal-insulator transitions
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Giant negative magnetoresistance in perovskitelike ferromagnetic films
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Quantum Monte Carlo Studies of Transition Metal Oxides
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Screened hybrid functional applied to 3 3 transition-metal perovskites La O ( = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties
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Pressure and temperature dependence of the elastic properties of synthetic MnO
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Converged quasiparticle energies for transition metal oxide perovskites
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Neutron Diffraction by Paramagnetic and Antiferromagnetic Substances
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Enthalpies of Formation of La1−xAxMnO3±δ (A=Ca and Sr) Measured by High-Temperature Solution Calorimetry
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Many-Body Problem with Strong Forces
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June 1955 |
Shock-induced phase transition of MnO around 90GPa
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Surfaces of Rutile MnO 2 Are Electronically Conducting, Whereas the Bulk Material Is Insulating
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Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
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Giant Ferroelectric Polarization of Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction
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Neutron-diffraction study of the Jahn-Teller transition in stoichiometric
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February 1998 |
Nobel Lecture: Electronic structure of matter—wave functions and density functionals
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October 1999 |
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
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October 2015 |
Second-order rutile-type to CaCl2-type phase transition in β-MnO2 at high pressure
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July 1995 |
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
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May 2010 |
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
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May 2016 |
Dopant-mediated structural and magnetic properties of TbMnO 3
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July 2015 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Studies on the thermoelectric effect in semiconducting ZnTe thin films
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X-ray photoelectron diffraction study of dopant effects in La 0.7 X 0.3 MnO 3 (X = La, Sr, Ca, Ce) thin films
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February 2013 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Electronic structure of studied by photoemission and x-ray-absorption spectroscopy
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May 1995 |
DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface
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January 2005 |
Room-temperature compressibilities of MnO and CdO: further examination of the role of cation type in bulk modulus systematics
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September 1999 |
Magnetic structure of bixbyite -Mn O : A combined DFT and neutron diffraction study
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May 2013 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Recent advances in Mn-based oxides as anode materials for lithium ion batteries
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January 2014 |
Magnetic Structures of MnO, FeO, CoO, and NiO
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June 1958 |
Optimization of quantum Monte Carlo wave functions by energy minimization
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A Simplification of the Hartree-Fock Method
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February 1951 |
Density functional theory study of MnO by a hybrid functional approach
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July 2005 |
Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo
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December 2015 |
Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides
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October 2006 |
Electronic and magnetic structure of from hybrid periodic density-functional theory
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February 2004 |
Exchange coupling in and Configuration interaction and the coupling mechanism
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May 2002 |
Thermodynamic stability of LaMnO and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst
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August 2011 |
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics
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Towards an exact description of electronic wavefunctions in real solids
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December 2012 |
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
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June 2001 |
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
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June 2011 |
Tight-binding theory of manganese and iron oxides
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June 2008 |
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
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June 2009 |
Electron spectroscopic investigation of the semiconductor-metal transition in
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June 1993 |
Ab initio study of MnO and NiO
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August 1994 |
Beyond the locality approximation in the standard diffusion Monte Carlo method
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Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo
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November 2016 |
Cohesive Energy–Lattice Constant Relationship
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Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
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February 2014 |
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
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May 2013 |
Electronic structure and thermodynamic stability of and (001) surfaces: Ab initio calculations
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September 2008 |
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- cuprates: Quantum Monte Carlo calculations
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September 2014 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Electronic origin of the volume collapse in cerium
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February 2015 |
Band gap engineering of MnO 2 through in situ Al-doping for applicable pseudocapacitors
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January 2016 |
Thermodynamic stability and disordering in LacSr1−cMnO3 solid solutions
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January 2006 |
Quantum Monte Carlo calculations for ground and excited states
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November 2001 |
Quantum Monte Carlo applied to solids
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Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
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April 2015 |
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
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The Compressibility of Media under Extreme Pressures
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QWalk: A quantum Monte Carlo program for electronic structure
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Energetics of polymorphs in density functional theory
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Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation
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October 2010 |
Electronic Structure
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January 2004 |
Multiferroicity: the coupling between magnetic and polarization orders
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Electronic structure of antiferromagnetic and the effects of charge polarization
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Advances in designing perovskite catalysts
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Nexus: A modular workflow management system for quantum simulation codes
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January 2016 |
Transport properties and magnetism of a helically Hund-coupled conductor:
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February 2000 |
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
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July 2003 |
The elastic constants of single crystal Fe1-xO,MnO and CoO,and the elasticity of stoichiometric magnesiowuestite.
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January 1980 |
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
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Excited state calculations in solids by auxiliary-field quantum Monte Carlo
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September 2013 |
Study of the formation of LaMO3 (M=Co, Mn) perovskites by propionates precursors: application to the catalytic destruction of chlorinated VOCs
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October 2001 |
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
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August 2013 |
Metal-insulator transitions
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October 1998 |
Diffusion quantum Monte Carlo calculations of SrFeO 3 and LaFeO 3
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July 2017 |
Hybrid algorithms in quantum Monte Carlo
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December 2012 |
Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study
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October 2010 |
Thermochemistry of Framework and Layer Manganese Dioxide Related Phases
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February 1998 |
Discovering correlated fermions using quantum Monte Carlo
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August 2016 |
The physics of manganites: Structure and transport
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Magnetic Collapse in Transition Metal Oxides at High Pressure: Implications for the Earth
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January 1997 |
Ab initio calculations of atomic an electronic structure of LaMnO and SrMnO
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Covalency Parameters in MnO, α‐MnS, and NiO
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Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles
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April 2015 |
Static compression of MnO manganosite to 60 GPa
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Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo
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Electronic structure of MnO and CoO from the B3LYP hybrid density functional method
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April 2004 |
Quantum Monte Carlo and Related Approaches
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Variation of optical gaps in perovskite-type 3 d transition-metal oxides
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Hierarchical Tubular Structures Composed of Mn-Based Mixed Metal Oxide Nanoflakes with Enhanced Electrochemical Properties
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Elementary Electronic Structure
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Magnetic ordering in TbMn 0.5 Cr 0.5 O 3 studied by neutron diffraction and first-principles calculations
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