Structural and electronic properties of the alkali metal incommensurate phases

High pressure–low temperature phase diagram of barium: Simplicity versus complexity

(2015) Serge Desgreniers et al.   APPLIED PHYSICS LETTERS

On the existence and characterization of molecular electrides

(2015) Verònica Postils et al.   CHEMICAL COMMUNICATIONS

One-dimensional chain melting in incommensurate potassium

(2015) E. E. McBride et al.   PHYSICAL REVIEW B

High Pressure Electrides: A Predictive Chemical and Physical Theory

(2014) Mao-Sheng Miao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

(2014) Lianhua He et al.   PHYSICAL REVIEW B

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Observation of a reentrant phase transition in incommensurate potassium

(2013) L. F. Lundegaard et al.   PHYSICAL REVIEW B

Ca-VII: A Chain Ordered Host-Guest Structure of Calcium above 210 GPa

(2013) Hiroshi Fujihisa et al.   PHYSICAL REVIEW LETTERS

From Wade–Mingos to Zintl–Klemm at 100 GPa: Binary Compounds of Boron and Lithium

(2012) Andreas Hermann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Extraordinarily complex crystal structure with mesoscopic patterning in barium at high pressure

(2012) I. Loa et al.   NATURE MATERIALS

LiB and its boron-deficient variants under pressure

(2012) Andreas Hermann et al.   PHYSICAL REVIEW B

Exotic high pressure behavior of light alkali metals, lithium and sodium

(2011) B. Rousseau et al.   EUROPEAN PHYSICAL JOURNAL B

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical and electronic properties of dense sodium

(2011) Miriam Marqués et al.   PHYSICAL REVIEW B

Plasmons in Sodium under Pressure: Increasing Departure from Nearly Free-Electron Behavior

(2011) I. Loa et al.   PHYSICAL REVIEW LETTERS

Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition

(2011) M. Marqués et al.   PHYSICAL REVIEW LETTERS

Crystal structure of simple metals at high pressures

(2010) Olga Degtyareva   HIGH PRESSURE RESEARCH

Simple metal no more

(2010) Malcolm I. McMahon et al.   NATURE MATERIALS

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Transparent dense sodium

(2009) Yanming Ma et al.   NATURE

Observation of theoP8crystal structure in potassium at high pressure

(2009) L. F. Lundegaard et al.   PHYSICAL REVIEW B

Single-crystal studies of incommensurate Na to 1.5 Mbar

(2009) L. F. Lundegaard et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Determination of the Structural Parameters of an Incommensurate Phase from First Principles: The Case of Sc-II

(2009) Sergiu Arapan et al.   PHYSICAL REVIEW LETTERS

Potassium under Pressure: A Pseudobinary Ionic Compound

(2009) M. Marqués et al.   PHYSICAL REVIEW LETTERS

Anomalous optical and electronic properties of dense sodium

(2009) A. Lazicki et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Peierls transition in sodium under high pressure: a first-principles study

(2008) D W Zhou et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Prediction of incommensurate crystal structure in Ca at high pressure

(2008) S. Arapan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural Diversity of Sodium

(2008) E. Gregoryanz et al.   SCIENCE