High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

Achieving band convergence by tuning the bonding ionicity in n‐type Mg 3 Sb 2

(2019) Xin Sun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Very large tunneling magnetoresistance in layered magnetic semiconductor CrI3

(2018) Zhe Wang et al.   Nature Communications

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

(2017) Bevin Huang et al.   NATURE

An ab initio electronic transport database for inorganic materials

(2017) Francesco Ricci et al.   Scientific Data

Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

(2017) Ding Zhong et al.   Science Advances

Strain-tuned enhancement of ferromagnetic TC to 176 K in Sm-doped BiMnO3 thin films and determination of magnetic phase diagram

(2017) Eun-Mi Choi et al.   Scientific Reports

Recent developments in the ABINIT software package

(2016) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Direct Epitaxial Integration of the Ferromagnetic Semiconductor EuO with Silicon for Spintronic Applications

(2015) Dmitry V. Averyanov et al.   ACS Applied Materials & Interfaces

Origin of High Mobility in Molybdenum-Doped Indium Oxide

(2015) Davinder S. Bhachu et al.   CHEMISTRY OF MATERIALS

Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI3

(2015) Michael A. McGuire et al.   CHEMISTRY OF MATERIALS

Accurate band gaps of extended systems via efficient vertex corrections inGW

(2015) Wei Chen et al.   PHYSICAL REVIEW B

High-quality EuO thin films the easy way via topotactic transformation

(2015) Thomas Mairoser et al.   Nature Communications

Effect of Gd doping and O deficiency on the Curie temperature of EuO

(2015) Nuttachai Jutong et al.   Scientific Reports

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

(2014) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Influence of chemical doping on the magnetic properties of EuO

(2013) T. Mairoser et al.   PHYSICAL REVIEW B

Structural, electronic, and magnetic properties of the europium chalcogenides: A hybrid-functional DFT study

(2013) Martin Schlipf et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

Lutetium-doped EuO films grown by molecular-beam epitaxy

(2012) A. Melville et al.   APPLIED PHYSICS LETTERS

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Influence of the substrate temperature on the Curie temperature and charge carrier density of epitaxial Gd-doped EuO films

(2011) T. Mairoser et al.   APPLIED PHYSICS LETTERS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the theory of indirect exchange in EuO

(2011) Shmuel Burg et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

(2011) A. Stroppa et al.   PHYSICAL REVIEW B

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

(2011) S. Sharma et al.   PHYSICAL REVIEW LETTERS

A ten-year perspective on dilute magnetic semiconductors and oxides

(2010) Tomasz Dietl   NATURE MATERIALS

Exchange interactions in europium monochalcogenide magnetic semiconductors and their dependence on hydrostatic strain

(2010) W. Söllinger et al.   PHYSICAL REVIEW B

First-principles theory of dilute magnetic semiconductors

(2010) K. Sato et al.   REVIEWS OF MODERN PHYSICS

Magnetic pyrochlore oxides

(2010) Jason S. Gardner et al.   REVIEWS OF MODERN PHYSICS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Optical properties of ZnCr2Se4

(2009) T. Rudolf et al.   EUROPEAN PHYSICAL JOURNAL B

Electronic band structure and exchange coupling constants inACr2X4spinels (A=Zn, Cd, Hg;X=O, S, Se)

(2008) A. N. Yaresko   PHYSICAL REVIEW B

Determining Exchange Splitting in a Magnetic Semiconductor by Spin-Filter Tunneling

(2008) T. S. Santos et al.   PHYSICAL REVIEW LETTERS